[1-(benzenesulfonyl)-1H-indol-2-yl]methanol

• ChemBase ID: 80518
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: S(=O)(=O)(n1c(cc2ccccc12)CO)c1ccccc1
• Canonical SMILES: OCc1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C15H13NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-10,17H,11H2
• InChIKey: LRYLVFIUTJMZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)-1H-indol-2-yl]methanol
• IUPAC Traditional name: [1-(benzenesulfonyl)indol-2-yl]methanol
• Synonyms: [1-(phenylsulphonyl)-1H-indol-2-yl]methanol; [1-(phenylsulfonyl)-1H-indol-2-yl]methanol

Database IDs

• CAS Number: 73282-11-8
• MDL Number: MFCD03086093
• PubChem SID: 162067638
• PubChem CID: 2776227

CALCULATED PROPERTIES

• Acid pKa: 14.501591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1540332
• LogD (pH = 7.4): 2.1540332
• Log P: 2.1540332
• Molar Refractivity: 76.8582 cm^3
• Polarizability: 31.705862 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%