3-methoxybenzene-1-sulfonamide

• ChemBase ID: 22266
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: COc1cccc(c1)S(=O)(=O)N
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H9NO3S/c1-11-6-3-2-4-7(5-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: VBKIEQKVSHDVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: benzenesulfonamide, 3-methoxy-
• Synonyms: 3-Sulphamoylanisole; 3-(Aminosulphonyl)anisole; 3-Methoxybenzenesulphonamide; 3-Methoxybenzenesulfonamide; 3-methoxybenzene-1-sulfonamide; 3-Methoxybenzenesulfonamide; 3-茴香醚磺酰胺

Database IDs

• CAS Number: 58734-57-9
• MDL Number: MFCD08704579
• PubChem SID: 160985573
• PubChem CID: 14763060

CALCULATED PROPERTIES

• Acid pKa: 10.041638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42159426
• LogD (pH = 7.4): 0.4207283
• Log P: 0.42160532
• Molar Refractivity: 44.6791 cm^3
• Polarizability: 18.169792 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 131-132°C; 131-133°C; 131-133°C
• Hydrophobicity(logP): 0.549

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%