1-(benzenesulfonyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 80514
• Molecular Formular: C15H11NO4S
• Molecular Mass: 301.31714
• Monoisotopic Mass: 301.04087884
• SMILES: n1(c(cc2ccccc12)C(=O)O)S(=O)(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C15H11NO4S/c17-15(18)14-10-11-6-4-5-9-13(11)16(14)21(19,20)12-7-2-1-3-8-12/h1-10H,(H,17,18)
• InChIKey: QIWDUGKJAHJRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-2-carboxylic acid
• Synonyms: 1-(phenylsulfonyl)-1H-indole-2-carboxylic acid; 1-(Phenylsulphonyl)-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 40899-93-2
• MDL Number: MFCD03086089
• PubChem SID: 162067634
• PubChem CID: 2776219

CALCULATED PROPERTIES

• Acid pKa: 3.466219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55483913
• LogD (pH = 7.4): -0.80623573
• Log P: 2.578966
• Molar Refractivity: 77.2985 cm^3
• Polarizability: 31.58467 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%