1-(benzenesulfonyl)-3-methoxy-1H-indole

• ChemBase ID: 70455
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: n1(cc(c2ccccc12)OC)S(=O)(=O)c1ccccc1
• Canonical SMILES: COc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3S/c1-19-15-11-16(14-10-6-5-9-13(14)15)20(17,18)12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: VBNRTPWONAGEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-methoxy-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-methoxyindole
• Synonyms: 1-Benzenesulfonyl-3-methoxy-1H-indole

Database IDs

• CAS Number: 112890-10-5
• MDL Number: MFCD21604058
• PubChem SID: 162036171
• PubChem CID: 13860644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8437107
• LogD (pH = 7.4): 2.8437107
• Log P: 2.8437107
• Molar Refractivity: 76.628 cm^3
• Polarizability: 31.772259 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%