4-methoxy-3-methylbenzene-1-sulfonamide

• ChemBase ID: 263575
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)C)N
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c1-6-5-7(13(9,10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: KVVBICXRDBQXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-methylbenzenesulfonamide
• Synonyms: 4-methoxy-3-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03197280
• PubChem SID: 164319485
• PubChem CID: 847787

CALCULATED PROPERTIES

• Acid pKa: 10.551688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9350233
• LogD (pH = 7.4): 0.9347555
• Log P: 0.9350267
• Molar Refractivity: 49.7203 cm^3
• Polarizability: 19.925241 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%