4-methoxy-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 276268
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(c1c(c(c(cc1)OC)C)C)N
• Canonical SMILES: COc1ccc(c(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C9H13NO3S/c1-6-7(2)9(14(10,11)12)5-4-8(6)13-3/h4-5H,1-3H3,(H2,10,11,12)
• InChIKey: GGVNFYLQCOFUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-2,3-dimethylbenzenesulfonamide
• Synonyms: 4-methoxy-2,3-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11106133
• PubChem SID: 164332178
• PubChem CID: 43164392

CALCULATED PROPERTIES

• Acid pKa: 10.75718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4484459
• LogD (pH = 7.4): 1.4482791
• Log P: 1.4484481
• Molar Refractivity: 54.7615 cm^3
• Polarizability: 21.683401 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%