2-[(4-Methylphenyl)sulfonyl]acetic acid

C₉H₁₀O₄SCAS 3937-96-0214.24 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfone

Properties

Molecular formula: C₉H₁₀O₄S
Molar mass: 214.24 g/mol
Exact mass: 214.0300 Da
Melting point: 114–115 °C
logP: 0.85Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Identifiers

CAS number

3937-96-0

SMILES

Cc1ccc(S(=O)(=O)CC(=O)O)cc1

InChIKey

AQDHXMBUTDLAMD-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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

Names and synonyms

10 names

Acetic acid, 2-[(4-methylphenyl)sulfonyl]-
Acetic acid, (p-tolylsulfonyl)-
Acetic acid, [(4-methylphenyl)sulfonyl]-
(p-Tolylsulfonyl)acetic acid
(p-Methylphenylsulfonyl)acetic acid
(p-Toluenesulfonyl)acetic acid
NSC 46893
4-Methylphenylsulfonylacetic acid
2-Tosylacetic acid
2-(4-Methylbenzenesulfonyl)acetic acid

Work with 2-[(4-Methylphenyl)sulfonyl]acetic 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-Methylphenyl)sulfonyl]-2-propanone5366-49-463 % similar N-[(4-Methylphenyl)sulfonyl]glycine1080-44-056 % similar 2-[(4-Methylphenyl)sulfonyl]-1-phenylethanone31378-03-756 % similar 2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-053 % similar P-Tolylacetic acid622-47-951 % similar 3-(4-Methylphenyl)propionic acid1505-50-650 % similar 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-949 % similar 4-Methylbenzenebutanoic acid4521-22-647 % 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 4-(Methylsulfonyl)phenylacetic acid90536-66-6

Elsewhere

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