AG003I8Y

5345-27-7 | 3-(Methylsulfonyl)benzoic acid

AG003I8Y

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CAS Number	5345-27-7
Catalog Number	AG003I8Y(AGN-PC-0JNA5X)
Chemical Name	3-(Methylsulfonyl)benzoic acid
IUPAC Name	3-methylsulfonylbenzoic acid
InChI	InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key	KUTBMATZUQWFSR-UHFFFAOYSA-N
MDL Number	MFCD00216488
Molecular Formula	C8H8O4S
Molecular Weight	200.2117
NSC Number	3019
SMILES	O=C(O)C1=CC=CC(S(=O)(C)=O)=C1
Synonyms	3-(methylsulfonyl)benzoic acid, 5345-27-7, 3-(methylsulphonyl)benzoic acid, 3-methylsulphonylbenzoic acid, 3-Methylsulfonyl benzoic acid, 3-methylsulfonylbenzoic acid, 3-methanesulfonylbenzoic acid, 3-Methanesulfonyl-benzoic acid, 3-(methanesulfonyl)benzoic acid, Benzoic acid, 3-(methylsulfonyl)-, MFCD00216488, NSC3019, 3-Mesylbenzoic acid, PubChem10870, AC1Q4GGY, AC1Q6TQY, ACMC-1AUQ1, 3-(Methylsulfonyl)Benzoate, AC1L58PN, AC1Q4GK1, Oprea1_361726, SCHEMBL28004, KSC493E1T, CHEMBL98530, 3-Methanesulfonyl benzoic acid, 3-methylsulphonyl benzoic acid, 3-Methylsulphonyl-benzoic acid, 3-methyl sulfonyl benzoic acid, 3-Carboxyphenyl methyl sulphone, 3-methanesulphonyl benzoic acid, 3-(methylsulfonyl)-benzoic acid, CTK3J3219, DTXSID80277596, KUTBMATZUQWFSR-UHFFFAOYSA-N, HMS1727E21, ZINC153770, ACN-S004095, KS-000010MZ, NSC-3019, 3-Methylsulphonylbenzoic acid, 95%, ANW-31754, BBL103444, CCG-44860, SBB005804, STL557254, AKOS000117756, AC-2886, CS-W002527, MCULE-9684146533, PS-5434, RP25776, RTR-018907, TRA0035361, VZ35154, AJ-13084, AK-24706, BP-11356, BR-24706, L553, SC-26856, SC-62190, SY003256, 3-(Methylsulfonyl)benzoic acid, AldrichCPR, AB0014770, DB-002057, TL8006872, TR-018907, AM20061058, FT-0650117, ST24022619, ST50319411, EN300-10083, M-5768, AE-641/00128046, J-510896, SR-01000634668-1, F2117-0008, 3- benzoicacid, 3-Methylsulphonylbenzoicacid, C8H8O4S, AR-1E7815, CID220380, 3-(Methylsulfonyl)benzoic acid, 98% 1g, 3-Methylsulphonylbenzoic acid, 98% - 1G 1g, 2-METHYL-1-(NAPHTHALEN-2-YL)PROPAN-2-AMINE, 59373-54-5,

Complexity	288
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	200.014g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	200.208g/mol
Monoisotopic Mass	200.014g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	79.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number