4-formyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 56278
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(ccc(cc1)C=O)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C8H9NO3S/c1-9-13(11,12)8-4-2-7(6-10)3-5-8/h2-6,9H,1H3
• InChIKey: OPTKITMTUSAJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-formyl-N-methylbenzenesulfonamide
• Synonyms: 4-Formyl-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 13092-93-8
• MDL Number: MFCD12197766
• PubChem SID: 162061041
• PubChem CID: 14327177

CALCULATED PROPERTIES

• Acid pKa: 9.8769245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51543885
• LogD (pH = 7.4): 0.5141742
• Log P: 0.515455
• Molar Refractivity: 49.6966 cm^3
• Polarizability: 19.385494 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false