AG003HMY

118939-09-6 | 2-Methyl-4-(methylsulfonyl)benzoic acid

AG003HMY

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CAS Number	118939-09-6
Catalog Number	AG003HMY(AGN-PC-000UDG)
Chemical Name	2-Methyl-4-(methylsulfonyl)benzoic acid
IUPAC Name	2-methyl-4-methylsulfonylbenzoic acid
InChI	InChI=1S/C9H10O4S/c1-6-5-7(14(2,12)13)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI Key	WEKZLBGODVDBBZ-UHFFFAOYSA-N
MDL Number	MFCD12828709
Molecular Formula	C9H10O4S
Molecular Weight	214.2383
SMILES	CC1=CC(=CC=C1C(O)=O)S(C)(=O)=O
Synonyms	2-METHYL-4-(METHYLSULFONYL)BENZOIC ACID, 118939-09-6, Benzoic acid, 2-methyl-4-(methylsulfonyl)-, 2-Methyl-4-(methylsulfonyl)benzoicAcid, SCHEMBL1017780, KS-00000CIE, WEKZLBGODVDBBZ-UHFFFAOYSA-N, MFCD12828709, ZINC34258100, 2-methyl-4-methylsulfonylbenzoic acid, 4-methanesulfonyl-2-methylbenzoic acid, AKOS022183589, TRA0059557, AJ-87687, AS-32490, SY006347, AB0065415, DB-014560, TC-307133, FT-0763171, Z8055, K-1343, MFCD12828709 (97+%), C9H10O4S, 6854-07-5,

Complexity	314
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	214.03g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	214.235g/mol
Monoisotopic Mass	214.03g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	79.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number