4-formylbenzene-1-sulfonamide

• ChemBase ID: 24627
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: S(=O)(=O)(c1ccc(C=O)cc1)N
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-6(5-9)2-4-7/h1-5H,(H2,8,10,11)
• InChIKey: PCPUKVSTMLHXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-formylbenzenesulfonamide
• Synonyms: 4-Formylbenzenesulfonamide

Database IDs

• CAS Number: 3240-35-5
• MDL Number: MFCD03196508
• PubChem SID: 160987934
• PubChem CID: 151088

CALCULATED PROPERTIES

• Acid pKa: 9.918527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29176426
• LogD (pH = 7.4): 0.29061496
• Log P: 0.29177892
• Molar Refractivity: 44.7999 cm^3
• Polarizability: 17.55921 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false