[1-(benzenesulfonyl)-1H-indol-5-yl]methanol

• ChemBase ID: 80508
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: S(=O)(=O)(n1c2ccc(cc2cc1)CO)c1ccccc1
• Canonical SMILES: OCc1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3S/c17-11-12-6-7-15-13(10-12)8-9-16(15)20(18,19)14-4-2-1-3-5-14/h1-10,17H,11H2
• InChIKey: GGRJZYLQIVBRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)-1H-indol-5-yl]methanol
• IUPAC Traditional name: [1-(benzenesulfonyl)indol-5-yl]methanol
• Synonyms: [1-(Phenylsulphonyl)-1H-indol-5-yl]methanol

Database IDs

• CAS Number: 182187-39-9
• MDL Number: MFCD03086086
• PubChem SID: 162067628
• PubChem CID: 2776208

CALCULATED PROPERTIES

• Acid pKa: 14.915517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2340322
• LogD (pH = 7.4): 2.2340322
• Log P: 2.2340322
• Molar Refractivity: 76.9807 cm^3
• Polarizability: 31.704195 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true