[1-(benzenesulfonyl)-1H-indol-3-yl]methanol

• ChemBase ID: 80512
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: S(=O)(=O)(n1cc(c2c1cccc2)CO)c1ccccc1
• Canonical SMILES: OCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3S/c17-11-12-10-16(15-9-5-4-8-14(12)15)20(18,19)13-6-2-1-3-7-13/h1-10,17H,11H2
• InChIKey: ZMLXSFMIPYDHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)-1H-indol-3-yl]methanol
• IUPAC Traditional name: [1-(benzenesulfonyl)indol-3-yl]methanol
• Synonyms: [1-(phenylsulfonyl)-1H-indol-3-yl]methanol; [1-(phenylsulphonyl)-1H-indol-3-yl]methanol

Database IDs

• CAS Number: 89241-33-8
• MDL Number: MFCD02682024
• PubChem SID: 162067632
• PubChem CID: 2776213

CALCULATED PROPERTIES

• Acid pKa: 15.059807
• 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: 31.705715 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%