1-(4-chlorobenzenesulfonyl)-1H-pyrrole

• ChemBase ID: 79075
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: S(=O)(=O)(n1cccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)n1cccc1
• InChI: InChI=1S/C10H8ClNO2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-1-2-8-12/h1-8H
• InChIKey: ACNNPPGRQRFTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)pyrrole
• Synonyms: 1-[(4-chlorophenyl)sulphonyl]-1H-pyrrole; 1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole

Database IDs

• CAS Number: 16851-83-5
• MDL Number: MFCD00067753
• PubChem SID: 162043838
• PubChem CID: 706366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5865486
• LogD (pH = 7.4): 2.5865486
• Log P: 2.5865486
• Molar Refractivity: 58.6419 cm^3
• Polarizability: 23.657646 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%