chempirical

3-Methanesulfonylbenzoic acid

C8H8O4SCAS 5345-27-7200.21 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
5345-27-7
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChIKey
KUTBMATZUQWFSR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

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Names and synonyms

1 names
  • 3-(Methylsulfonyl)benzoic acid

Work with 3-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

3-(Chlorosulfonyl)benzoic acid4025-64-362 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-259 % similar Isophthalic acid121-91-558 % similar m-Toluic acid99-04-753 % similar 3-Acetylbenzoic acid586-42-551 % similar 2-Methoxy-5-(methylsulfonyl)benzoic acid50390-76-651 % similar 3-Fluorobenzoic acid455-38-950 % similar 3-Chlorobenzoic acid535-80-850 % 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 4-(Methylsulfonyl)benzoic acid4052-30-6

Elsewhere

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