N-(3-formylphenyl)methanesulfonamide

• ChemBase ID: 77188
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: O=Cc1cccc(c1)NS(=O)(=O)C
• Canonical SMILES: O=Cc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C8H9NO3S/c1-13(11,12)9-8-4-2-3-7(5-8)6-10/h2-6,9H,1H3
• InChIKey: CBDSSTWZEANOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-formylphenyl)methanesulfonamide
• Synonyms: N-(3-Formylphenyl)methanesulphonamide; N-(3-formylphenyl)methanesulfonamide

Database IDs

• CAS Number: 55512-05-5
• MDL Number: MFCD03198179
• PubChem SID: 162042062
• PubChem CID: 2794787

CALCULATED PROPERTIES

• Acid pKa: 9.276839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.058823027
• LogD (pH = 7.4): 0.053815525
• Log P: 0.058887344
• Molar Refractivity: 49.3252 cm^3
• Polarizability: 19.415731 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%