chempirical

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

C12H11NO4SCAS 106058-86-0265.28 g/mol

Open in Covalent MOL file
SOONOHO
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

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)

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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 1-(P-Toluenesulfonyl)imidazole2232-08-847 % similar 4-(Methylsulfonyl)benzoic acid4052-30-641 % similar 3,5-Dimethylbenzoic acid499-06-939 % similar Uvitic acid499-49-039 % similar M-Toluic acid99-04-739 % similar 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-038 % similar 4-Carboxybenzenesulfonamide138-41-038 % similar

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

Elsewhere

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