AG001SMS

162011-90-7 | 4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one

AG001SMS

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CAS Number	162011-90-7
Catalog Number	AG001SMS(AGN-PC-00E0TK)
Chemical Name	4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one
IUPAC Name	3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
InChI	InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChI Key	RZJQGNCSTQAWON-UHFFFAOYSA-N
MDL Number	MFCD00935806
Molecular Formula	C17H14O4S
Molecular Weight	314.3557
SMILES	CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(OC1)=O)C1=CC=CC=C1
UNII	0QTW8Z7MCR
Synonyms	MK 0966, MK 966, MK-0966, MK-966, refecoxib, rofecoxib, Vioxx, Vioxx Dolor, rofecoxib, 162011-90-7, Vioxx, Ceoxx, MK 966, 4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one, 4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one, MK 0966, MK-0966, MK-966, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone, UNII-0QTW8Z7MCR, MK0966, Rofecoxib (Vioxx), CCRIS 8967, 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one, HSDB 7262, 0QTW8Z7MCR, CHEMBL122, 3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone, 4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone, 3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone, CHEBI:8887, C17H14O4S, RZJQGNCSTQAWON-UHFFFAOYSA-N, 4-(p-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone, 2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-, NCGC00095118-01, 2(5H)-Furanone, 4-(4-(methylsulfonyl)phenyl)-3-phenyl-, Vioxx (trademark), SMR000466331, Vioxx (TN), SR-01000762904, rofecoxibum, Rofecoxib (JAN/USAN/INN), Rofecoxib [USAN:INN:BAN], rofecoxib-vioxx, 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one, 544684-93-7, KS-1107, MK 0996, PubChem15028, Spectrum_000119, SpecPlus_000669, Spectrum2_000446, Spectrum3_001153, Spectrum4_000631, Spectrum5_001598, DSSTox_CID_3567, AC1L1JL6, SCHEMBL3050, DSSTox_RID_77084, DSSTox_GSID_23567, BSPBio_002705, KBioGR_001242, KBioGR_002345, KBioSS_000559, KBioSS_002348, MLS000759440, MLS001165770, MLS001195623, MLS001424113, MLS006010091, BIDD:GT0399, DivK1c_006765, SPECTRUM1504235, SPBio_000492, 3-(4-methanesulfonylphenyl)-2-phenyl-2-buten-4-olide, GTPL2893, ZINC7455, Jsp003237, DTXSID2023567, BDBM22369, KBio1_001709, KBio2_000559, KBio2_002345, KBio2_003127, KBio2_004913, KBio2_005695, KBio2_007481, KBio3_002205, KBio3_002825, KS-00000XKS, AOB6956, EX-A708, TRM-201, cMAP_000024, HMS1922H11, HMS2051G16, HMS2089H20, HMS2093E04, HMS2232G21, HMS3371P11, HMS3393G16, HMS3651F16, HMS3713B07, MK966, Pharmakon1600-01504235, BCP03619, EBD34785, Tox21_111430, ANW-71936, CCG-40253, MFCD00935806, NSC720256, NSC758705, s3043, STK635144, AKOS000280931, AB07701, CS-0997, DB00533, MCULE-4806636118, NC00132, NSC-720256, NSC-758705, SB19518, VA11689, NCGC00095118-02, NCGC00095118-03, NCGC00095118-04, NCGC00095118-05, NCGC00095118-08, AC-28318, AJ-08299, AK-60971, AN-25306, CPD000466331, HY-17372, LS-70511, NCI60_041175, SAM001246617, SC-17320, ZB000656, SBI-0206774.P001, AB0012045, RT-016235, ST2410970, CAS-162011-90-7, FT-0081390, FT-0631192, R0206, SW219668-1, C07590, D00568, J10420, K-5064, AB00052090-06, AB00052090-08, AB00052090_09, AB00052090_10, 011R907, A810324, L000912, I01-1042, Q-201676, SR-01000762904-3, SR-01000762904-5, BRD-K21733600-001-02-6, BRD-K21733600-001-06-7, 3-(4-methanesulfonyl-phenyl)-2-phenyl-2-buten-4-olide, 2(5H)-Furanone, 4-[4-(methyl-sulfonyl)phenyl]-3-phenyl-, 3-(Phenyl)-4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone, 3-Phenyl-4-(4-(Methylsulfonyl)Phenyl)-2-(5H)-Furanone, 4-(4-METHANESULFONYL-PHENYL)-3-PHENYL-5H-FURAN-2-ONE, 4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one, Vioxx; 4-[4-(Methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one, refecoxib, ceeoxx, Vioxx Dolor, Romacox, Rhuma-cure, Rofecoxib-d5, Ceeoxx (TN), Ceoxx (TN), MSD brand of rofecoxib, Merck brand of rofecoxib, D05VLS, Merck Frosst brandof rofecoxib, MK 996, CID5090, C17-H14-O4-S, Cahill May Roberts brand of rofecoxib, CS-O-02291, Merck Sharp & Dhome brand of rofecoxib, B1454, A11918, C116926, 3-(4-Metanesulfonilfenil)-2-fenil-2-buten-4-olide, 2(5H)-furanona, 4-[4-(metilsulfonil) fenil]-3-fenil-, 4-(4-(Methanesulfonyl)phenyl)-3-phenyl-5H-furan-2-one, 4-[(4-Methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone, N/A,

Complexity	556
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	314.061g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	314.355g/mol
Monoisotopic Mass	314.061g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	68.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number