1-(benzenesulfonyl)-1H-indole-3-carbonyl chloride

• ChemBase ID: 80510
• Molecular Formular: C15H10ClNO3S
• Molecular Mass: 319.7628
• Monoisotopic Mass: 319.00699187
• SMILES: n1(S(=O)(=O)c2ccccc2)cc(c2ccccc12)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H10ClNO3S/c16-15(18)13-10-17(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10H
• InChIKey: RDVIVYUKRJAERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-3-carbonyl chloride
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-3-carbonyl chloride
• Synonyms: 1-(Phenylsulphonyl)-1H-indole-3-carbonyl chloride

Database IDs

• CAS Number: 99532-51-1
• MDL Number: MFCD03086088
• PubChem SID: 162067630
• PubChem CID: 2776211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1922944
• LogD (pH = 7.4): 3.1922944
• Log P: 3.1922944
• Molar Refractivity: 81.2795 cm^3
• Polarizability: 33.004284 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143°C

Safety Information

• Storage Warning: Corrosive