4-methoxy-N-(3-nitrophenyl)benzene-1-sulfonamide

• ChemBase ID: 299535
• Molecular Formular: C13H12N2O5S
• Molecular Mass: 308.30978
• Monoisotopic Mass: 308.04669249
• SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O5S/c1-20-12-5-7-13(8-6-12)21(18,19)14-10-3-2-4-11(9-10)15(16)17/h2-9,14H,1H3
• InChIKey: MPEOZHVCSITNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(3-nitrophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
• Synonyms: 4-Methoxy-N-(3-nitrophenyl)benzenesulfonamide

Database IDs

• CAS Number: 349127-66-8
• MDL Number: MFCD00625672
• PubChem SID: 180685066
• PubChem CID: 834326

CALCULATED PROPERTIES

• Acid pKa: 7.858518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2415428
• LogD (pH = 7.4): 2.1304576
• Log P: 2.243224
• Molar Refractivity: 76.6781 cm^3
• Polarizability: 29.649529 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%