1-(4-bromobenzenesulfonyl)-1H-pyrrole

• ChemBase ID: 87797
• Molecular Formular: C10H8BrNO2S
• Molecular Mass: 286.14502
• Monoisotopic Mass: 284.9459115
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)n1cccc1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)n1cccc1
• InChI: InChI=1S/C10H8BrNO2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-1-2-8-12/h1-8H
• InChIKey: WTLWGWZWPABAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)pyrrole
• Synonyms: 1-[(4-Bromophenyl)sulphonyl]-1H-pyrrole 98%

Database IDs

• CAS Number: 16851-84-6
• MDL Number: MFCD01922566
• PubChem SID: 162074837
• PubChem CID: 5108932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7512565
• LogD (pH = 7.4): 2.7512565
• Log P: 2.7512565
• Molar Refractivity: 61.4599 cm^3
• Polarizability: 24.602316 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-161°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold