2-Methanesulfonylbenzoic acid

C₈H₈O₄SCAS 33963-55-2200.21 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfone

Properties

Molecular formula: C₈H₈O₄S
Molar mass: 200.21 g/mol
Exact mass: 200.0143 Da
logP: 0.79Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed12.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

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

PubChem CAS Common Chemistry NIST WebBook