chempirical

2-Methanesulfonylbenzoic acid

C8H8O4SCAS 33963-55-2200.21 g/mol

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Carboxylic acidSulfone

Properties

Molecular formula
C8H8O4S
Molar mass
200.21 g/mol
Exact mass
200.0143 Da
logP
0.79Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
33963-55-2
SMILES
CS(=O)(=O)C1=CC=CC=C1C(=O)O
InChIKey
BZSXEZOLBIJVQK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

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Names and synonyms

1 names
  • 2-(Methylsulfonyl)benzoic acid

Work with 2-Methanesulfonylbenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Sulfobenzoic acid632-25-762 % similar Ammonium o-carboxybenzenesulfonate6939-89-557 % similar 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid142994-06-756 % similar Phthalic acid88-99-355 % similar o-Toluic acid118-90-150 % similar Diphenic acid482-05-350 % similar Ammonium phthalate523-24-050 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(Phenylsulfonyl)acetic acid3959-23-7 4-(Methylsulfonyl)benzoic acid4052-30-6 3-Methanesulfonylbenzoic acid5345-27-7

Elsewhere

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