4-(Methylsulfonyl)benzoic acid

C8H8O4SCAS 4052-30-6200.21 g/mol

Open in Covalent MOL file
SOOOOH
Carboxylic acidSulfone

Properties

Molecular formula
C8H8O4S
Molar mass
200.21 g/mol
Exact mass
200.0143 Da
Melting point
268–271 °C
Boiling point
210–220 °C (at 0.1 Torr)
logP
0.79Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4052-30-6
SMILES
CS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey
AJBWNNKDUMXZLM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)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

7 names
  • Benzoic acid, 4-(methylsulfonyl)-
  • Benzoic acid, p-(methylsulfonyl)-
  • 4-(Methanesulfonyl)benzoic acid
  • p-(Methylsulfonyl)benzoic acid
  • 4-Carboxyphenyl methyl sulfone
  • NSC 11336
  • p-(Methylsulphonyl)benzoic acid

Work with 4-(Methylsulfonyl)benzoic 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

1-[4-(Methylsulfonyl)phenyl]ethanone10297-73-159 % similar Terephthalic acid100-21-058 % similar 4-(Chlorosulfonyl)benzoic acid10130-89-958 % similar 4-Carboxybenzenesulfonamide138-41-058 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-257 % similar 2-Bromo-4'-(methylsulfonyl)acetophenone50413-24-653 % similar Halazone80-13-753 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methanesulfonylbenzoic acid33963-55-2 (Phenylsulfonyl)acetic acid3959-23-7 3-Methanesulfonylbenzoic acid5345-27-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook