1-(benzenesulfonyl)-6-bromo-1H-indole-3-sulfonyl chloride

• ChemBase ID: 38312
• Molecular Formular: C14H9BrClNO4S2
• Molecular Mass: 434.71256
• Monoisotopic Mass: 432.88448945
• SMILES: n1(cc(c2ccc(cc12)Br)S(=O)(=O)Cl)S(=O)(=O)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)n(cc2S(=O)(=O)Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H9BrClNO4S2/c15-10-6-7-12-13(8-10)17(9-14(12)22(16,18)19)23(20,21)11-4-2-1-3-5-11/h1-9H
• InChIKey: AWFUOHRETTWMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-6-bromo-1H-indole-3-sulfonyl chloride
• IUPAC Traditional name: 1-(benzenesulfonyl)-6-bromoindole-3-sulfonyl chloride
• Synonyms: 6-Bromo-1-phenylsulfonyl-3-chlorosulfonylindol

Database IDs

• CAS Number: 881406-31-1
• MDL Number: MFCD11849923
• PubChem SID: 161001619
• PubChem CID: 46737202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7164376
• LogD (pH = 7.4): 3.7164376
• Log P: 3.7164376
• Molar Refractivity: 91.9818 cm^3
• Polarizability: 38.173134 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false