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

• ChemBase ID: 22405
• Molecular Formular: C14H10ClNO4S2
• Molecular Mass: 355.8165
• Monoisotopic Mass: 354.97397749
• SMILES: n1(cc(c2ccccc12)S(=O)(=O)Cl)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(n1cc(c2c1cccc2)S(=O)(=O)Cl)c1ccccc1
• InChI: InChI=1S/C14H10ClNO4S2/c15-21(17,18)14-10-16(13-9-5-4-8-12(13)14)22(19,20)11-6-2-1-3-7-11/h1-10H
• InChIKey: RZOOMEPNEVZRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-3-sulfonyl chloride
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-3-sulfonyl chloride
• Synonyms: 1-(Phenylsulfonyl)indole-3-sulfonyl chloride

Database IDs

• CAS Number: 535930-73-5
• MDL Number: MFCD09835517
• PubChem SID: 160985712
• PubChem CID: 45075635

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9476848
• LogD (pH = 7.4): 2.9476848
• Log P: 2.9476848
• Molar Refractivity: 84.359 cm^3
• Polarizability: 35.310017 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%