1-(2,4-difluorobenzenesulfonyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 96498
• Molecular Formular: C11H7F2NO3S
• Molecular Mass: 271.2399864
• Monoisotopic Mass: 271.01147053
• SMILES: S(=O)(=O)(n1c(ccc1)C=O)c1c(cc(cc1)F)F
• Canonical SMILES: O=Cc1cccn1S(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C11H7F2NO3S/c12-8-3-4-11(10(13)6-8)18(16,17)14-5-1-2-9(14)7-15/h1-7H
• InChIKey: SCNFGYFFNMZOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorobenzenesulfonyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(2,4-difluorobenzenesulfonyl)pyrrole-2-carbaldehyde
• Synonyms: 1-[(2,4-difluorophenyl)sulphonyl]-1H-pyrrole-2-carboxaldehyde

Database IDs

• MDL Number: MFCD00221037
• PubChem SID: 162083147
• PubChem CID: 2781611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9004112
• LogD (pH = 7.4): 1.9004112
• Log P: 1.9004112
• Molar Refractivity: 60.7314 cm^3
• Polarizability: 23.218275 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true