4-methoxy-2-methylbenzene-1-sulfonamide

• ChemBase ID: 241870
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)C)N
• Canonical SMILES: COc1ccc(c(c1)C)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c1-6-5-7(12-2)3-4-8(6)13(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
• InChIKey: DNKWKPATOPAAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-2-methylbenzenesulfonamide
• Synonyms: 4-methoxy-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18398307
• PubChem SID: 164297780
• PubChem CID: 264648

CALCULATED PROPERTIES

• Acid pKa: 10.715481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9350244
• LogD (pH = 7.4): 0.9348407
• Log P: 0.9350267
• Molar Refractivity: 49.7203 cm^3
• Polarizability: 19.925917 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%