1-(4-Methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic acid

C12H11NO4SCAS 106058-86-0265.28 g/mol

Open in Covalent MOL file
SOONOOH
Carboxylic acid

Properties

Molecular formula
C12H11NO4S
Molar mass
265.28 g/mol
Exact mass
265.0409 Da
logP
1.73Crippen estimate
Polar surface area
76.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
106058-86-0
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)O
InChIKey
UYHPMGMXSFLPOF-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO4S/c1-9-2-4-11(5-3-9)18(16,17)13-7-6-10(8-13)12(14)15/h2-8H,1H3,(H,14,15)

Weigh it out

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

Names and synonyms

1 names
  • N-Tosyl-3-pyrrolecarboxylic acid

Work with 1-(4-Methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic 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-Tosylpyrrole17639-64-453 % similar 3-Acetyl-1-(phenylsulfonyl)pyrrole81453-98-750 % similar p-Toluic acid99-94-550 % similar 1-(p-Toluenesulfonyl)imidazole2232-08-847 % similar 4'-Methyl-4-biphenylcarboxylic acid720-73-046 % similar 4-(Methylsulfonyl)benzoic acid4052-30-641 % similar 4'-Methylbiphenyl-3-carboxylic acid147404-69-140 % similar 3,5-Dimethylbenzoic acid499-06-939 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook