4-(4-chlorobenzenesulfonyl)benzaldehyde

• ChemBase ID: 180450
• Molecular Formular: C13H9ClO3S
• Molecular Mass: 280.72676
• Monoisotopic Mass: 279.99609283
• SMILES: C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO3S/c14-11-3-7-13(8-4-11)18(16,17)12-5-1-10(9-15)2-6-12/h1-9H
• InChIKey: FVBVLYDUSHDJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzenesulfonyl)benzaldehyde
• IUPAC Traditional name: 4-(4-chlorobenzenesulfonyl)benzaldehyde
• Synonyms: 4-(4-Chlorophenylsulfonyl)benzaldehyde

Database IDs

• CAS Number: 77422-24-3
• PubChem SID: 164236360
• PubChem CID: 793838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2446275
• LogD (pH = 7.4): 3.2446275
• Log P: 3.2446275
• Molar Refractivity: 70.979 cm^3
• Polarizability: 28.167423 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true