1-(benzenesulfonyl)-4-bromo-1H-indole-3-sulfonyl chloride

• ChemBase ID: 38311
• Molecular Formular: C14H9BrClNO4S2
• Molecular Mass: 434.71256
• Monoisotopic Mass: 432.88448945
• SMILES: n1(cc(c2c(cccc12)Br)S(=O)(=O)Cl)S(=O)(=O)c1ccccc1
• Canonical SMILES: Brc1cccc2c1c(cn2S(=O)(=O)c1ccccc1)S(=O)(=O)Cl
• InChI: InChI=1S/C14H9BrClNO4S2/c15-11-7-4-8-12-14(11)13(22(16,18)19)9-17(12)23(20,21)10-5-2-1-3-6-10/h1-9H
• InChIKey: AJFZJGPPJQFPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-bromo-1H-indole-3-sulfonyl chloride
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-bromoindole-3-sulfonyl chloride
• Synonyms: 4-Bromo-1-phenylsulfonyl-3-chlorosulfonylindol

Database IDs

• CAS Number: 1027069-88-0
• MDL Number: MFCD11849922
• PubChem SID: 161001618
• PubChem CID: 46737201

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: 38.176807 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