chempirical

4-(Methylsulfonyl)benzoic acid

C8H8O4SCAS 4052-30-6200.21 g/mol

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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

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)

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Names and synonyms

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

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

Terephthalic acid100-21-058 % similar 4-Carboxybenzenesulfonamide138-41-058 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-257 % similar Halazone80-13-753 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-653 % similar 2-Methoxy-5-(methylsulfonyl)benzoic acid50390-76-653 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-252 % similar 4-(Methylsulfonyl)phenol14763-60-152 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook