chempirical

(4-Tolylsulphonyl)acetic acid

C9H10O4SCAS 3937-96-0214.24 g/mol

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Carboxylic acidSulfone

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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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

Names and synonyms

11 names
  • 2-[(4-Methylphenyl)sulfonyl]acetic acid
  • 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 (4-Tolylsulphonyl)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

(Phenylsulfonyl)acetic acid3959-23-767 % similar 2-(4-Chlorobenzenesulfonyl)acetic acid3405-89-866 % similar (p-Tolylsulphonyl)acetone5366-49-463 % similar N-((4-Methylphenyl)sulfonyl)glycine1080-44-056 % similar 2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one31378-03-756 % similar (1Z)-N'-Hydroxy(4-methylbenzene-1-sulfonyl)ethanimidamide72660-98-155 % similar 2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-053 % similar p-Tolylacetic acid622-47-951 % similar

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

Same formula

3-(Benzenesulfonyl)propanoic acid10154-71-9 Methyl phenylsulfonyl acetate34097-60-4 4-(Methylsulfonyl)phenylacetic acid90536-66-6

Elsewhere

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