chempirical

4-(Methylsulfonyl)phenylacetic acid

C9H10O4SCAS 90536-66-6214.23 g/mol

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Carboxylic acidSulfone

Properties

Molecular formula
C9H10O4S
Molar mass
214.23 g/mol
Exact mass
214.0300 Da
Melting point
137 °C
logP
0.72Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
90536-66-6
SMILES
CS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIKey
HGGWOSYNRVOQJH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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Names and synonyms

7 names
  • Benzeneacetic acid, 4-(methylsulfonyl)-
  • Acetic acid, [p-(methylsulfonyl)phenyl]-
  • 4-(Methylsulfonyl)benzeneacetic acid
  • 4-Mesylphenylacetic acid
  • (4-Methanesulfonylphenyl)acetic acid
  • 2-[4-(Methylsulfonyl)phenyl]acetic acid
  • 2-(4-(Methanesulfonyl)phenyl)acetic acid

Work with 4-(Methylsulfonyl)phenylacetic 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-Benzenediacetic acid7325-46-462 % similar P-Tolylacetic acid622-47-956 % similar 4-(1,1-Dimethylethyl)benzeneacetic acid32857-63-956 % similar 4-Hydroxyphenylacetic acid156-38-753 % similar 4-(Methylsulfonyl)benzoic acid4052-30-653 % similar Phenylacetic acid103-82-252 % similar 4-(Bromomethyl)phenylacetic acid13737-36-551 % similar 4-Iodophenylacetic acid1798-06-751 % similar

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

Same formula

3-(Benzenesulfonyl)propanoic acid10154-71-9 Methyl 2-(phenylsulfonyl)acetate34097-60-4 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-0

Elsewhere

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