1-(benzenesulfonyl)-5-bromo-1H-indole

• ChemBase ID: 80509
• Molecular Formular: C14H10BrNO2S
• Molecular Mass: 336.2037
• Monoisotopic Mass: 334.96156157
• SMILES: S(=O)(=O)(n1c2ccc(cc2cc1)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H10BrNO2S/c15-12-6-7-14-11(10-12)8-9-16(14)19(17,18)13-4-2-1-3-5-13/h1-10H
• InChIKey: XUKSXJWRFMTAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-5-bromo-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-5-bromoindole
• Synonyms: 5-Bromo-1-(phenylsulphonyl)-1H-indole; 5-bromo-1-(phenylsulfonyl)-1H-indole

Database IDs

• CAS Number: 118757-11-2
• MDL Number: MFCD03086087
• PubChem SID: 162067629
• PubChem CID: 2776210

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: 31.948956 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%