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

• ChemBase ID: 22416
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: n1(ccc(c1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)O
• 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)
• InChIKey: UYHPMGMXSFLPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)pyrrole-3-carboxylic acid
• Synonyms: 1-[(4-methylphenyl)sulfonyl]-1H-pyrrole-3-carboxylic acid; N-Tosyl-pyrrole-3-carboxylic acid; 1-[(4-methylbenzene)sulfonyl]-1H-pyrrole-3-carboxylic acid; 1-Tosyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 106058-86-0
• MDL Number: MFCD00145013
• PubChem SID: 160985723
• PubChem CID: 2724693

CALCULATED PROPERTIES

• Acid pKa: 3.5430815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20328817
• LogD (pH = 7.4): -1.2085581
• Log P: 2.1535082
• Molar Refractivity: 66.1345 cm^3
• Polarizability: 25.905254 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.905

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%