N-(3-formylphenyl)benzenesulfonamide

• ChemBase ID: 101774
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: S(=O)(=O)(Nc1cc(C=O)ccc1)c1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO3S/c15-10-11-5-4-6-12(9-11)14-18(16,17)13-7-2-1-3-8-13/h1-10,14H
• InChIKey: XYNPRCCUVAUTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formylphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-formylphenyl)benzenesulfonamide
• Synonyms: N-(3-formylphenyl)benzenesulfonamide

Database IDs

• CAS Number: 151721-35-6
• MDL Number: MFCD06017220
• PubChem SID: 162088238
• PubChem CID: 2794788

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.7702513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1713545
• LogD (pH = 7.4): 2.0398102
• Log P: 2.1734135
• Molar Refractivity: 69.4742 cm^3
• Polarizability: 27.086906 Å^3
• Polar Surface Area: 63.24 Å^2

PROPERTIES

Product Information

• Purity: 97%