1-(benzenesulfonyl)-2-(bromomethyl)-1H-indole

• ChemBase ID: 80517
• Molecular Formular: C15H12BrNO2S
• Molecular Mass: 350.23028
• Monoisotopic Mass: 348.97721163
• SMILES: S(=O)(=O)(n1c(cc2ccccc12)CBr)c1ccccc1
• Canonical SMILES: BrCc1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C15H12BrNO2S/c16-11-13-10-12-6-4-5-9-15(12)17(13)20(18,19)14-7-2-1-3-8-14/h1-10H,11H2
• InChIKey: SYYPBRKVYRCLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-2-(bromomethyl)-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-2-(bromomethyl)indole
• Synonyms: 2-(bromomethyl)-1-(phenylsulfonyl)-1H-indole; 2-(bromomethyl)-1-(phenylsulphonyl)-1H-indole

Database IDs

• CAS Number: 337508-54-0
• MDL Number: MFCD03086092
• PubChem SID: 162067637
• PubChem CID: 2776225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6941204
• LogD (pH = 7.4): 3.6941204
• Log P: 3.6941204
• Molar Refractivity: 82.8927 cm^3
• Polarizability: 33.684353 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%