1-(benzenesulfonyl)-1H-indole-2-carbonyl chloride

• ChemBase ID: 80515
• Molecular Formular: C15H10ClNO3S
• Molecular Mass: 319.7628
• Monoisotopic Mass: 319.00699187
• SMILES: n1(c(cc2c1cccc2)C(=O)Cl)S(=O)(=O)c1ccccc1
• Canonical SMILES: ClC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C15H10ClNO3S/c16-15(18)14-10-11-6-4-5-9-13(11)17(14)21(19,20)12-7-2-1-3-8-12/h1-10H
• InChIKey: MDDUSWMIZCDHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-2-carbonyl chloride
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-2-carbonyl chloride
• Synonyms: 1-(Phenylsulphonyl)-1H-indole-2-carbonyl chloride

Database IDs

• CAS Number: 342405-28-1
• MDL Number: MFCD03086090
• PubChem SID: 162067635
• PubChem CID: 2776221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1122956
• LogD (pH = 7.4): 3.1122956
• Log P: 3.1122956
• Molar Refractivity: 81.157 cm^3
• Polarizability: 33.00677 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant