AG002E6F

189954-96-9 | 2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-

AG002E6F

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CAS Number	189954-96-9
Catalog Number	AG002E6F(AGN-PC-0QJCP1)
Chemical Name	2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-
IUPAC Name	3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
InChI	InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
InChI Key	FULAPETWGIGNMT-UHFFFAOYSA-N
MDL Number	MFCD09837800
Molecular Formula	C17H20O5S
Molecular Weight	336.4027
NSC Number	758895
SMILES	O=C1OC(C)(C)C(C2=CC=C(S(=O)(C)=O)C=C2)=C1OCC3CC3
UNII	Y6V2W4S4WT
Synonyms	3-(cyclopropylmethoxy)-4-(4-methylsulfonylphenyl)-5,5-dimethylfuranone, Equioxx, firocoxib, ML 1,785,713, ML 1785713, ML-1,785,713, ML-1785713, ML1,785,713, ML1785713, Firocoxib, 189954-96-9, Equioxx, Previcox, Equixx, Librens, UNII-Y6V2W4S4WT, Y6V2W4S4WT, CHEMBL69998, CHEBI:76136, 3-(CYCLOPROPYLMETHOXY)-5,5-DIMETHYL-4-[4-(METHYLSULFONYL)PHENYL]-2(5H)-FURANONE, ML 1785713, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one, 2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-, 3-(Cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one, Firocoxib [USAN:INN], firocoxibum, 2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2(5H)-one, Firocoxib (USAN/INN), AC1L4LLA, ML-1,785,713, Equioxx (TN) [veterinary], SCHEMBL1383179, KS-00000PQP, HMS3264G15, Pharmakon1600-01504526, BCP07253, ZINC3623447, 3675AH, BDBM50080082, NSC758895, AN-5636, API0002704, CCG-213396, CS-3419, DB09217, NSC-758895, NCGC00389572-02, AK321086, HY-14670, SBI-0206717.P001, FT-0668544, ML-1785713, Firocoxib, VETRANAL(TM), analytical standard, C18363, D03712, AB01563063_01, 954F969, SR-01000872758, J-012265, SR-01000872758-1, 3-(Cyclopropylmethoxy)-4-(4-methylsulfonyl)phenyl)-5,5-dimethylfuranone, 3-(Cyclopropylmethoxy)-4-(4-methylsulfonylphenyl)-5,5-dimethylfuranone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2- one, 2(5h)-furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-4-(methylsulfonyl)phenyl-, 3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-dimethyl-2,5-dihydrofuran-2-one, 3-Cyclopropylmethoxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one, C17H20O5S, C17-H20-O5-S, CID208910, CS-W-00231, B4807,

Complexity	614
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	336.103g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	336.402g/mol
Monoisotopic Mass	336.103g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	78A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

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

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