1-(benzenesulfonyl)-6-bromo-1H-indole

• ChemBase ID: 64264
• Molecular Formular: C14H10BrNO2S
• Molecular Mass: 336.2037
• Monoisotopic Mass: 334.96156157
• SMILES: S(=O)(=O)(n1c2c(cc1)ccc(c2)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)n(cc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H10BrNO2S/c15-12-7-6-11-8-9-16(14(11)10-12)19(17,18)13-4-2-1-3-5-13/h1-10H
• InChIKey: NENPDYQYNRFWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-6-bromo-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-6-bromoindole
• Synonyms: 6-Bromo-1-(phenylsulfonyl)-1H-indole; 6-Bromo-1-(phenylsulfonyl)indole

Database IDs

• CAS Number: 679794-03-7
• MDL Number: MFCD03840610
• PubChem SID: 162030003
• PubChem CID: 10882251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7701344
• LogD (pH = 7.4): 3.7701344
• Log P: 3.7701344
• Molar Refractivity: 77.7876 cm^3
• Polarizability: 31.94921 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%