2-methoxybenzene-1-sulfonamide

• ChemBase ID: 279417
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: S(=O)(=O)(c1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C7H9NO3S/c1-11-6-4-2-3-5-7(6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: MKQNYQGIPARLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 2-methoxybenzenesulfonamide
• Synonyms: 2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06496492
• PubChem SID: 164335327
• PubChem CID: 4739144

CALCULATED PROPERTIES

• Acid pKa: 9.700997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4215811
• LogD (pH = 7.4): 0.41968668
• Log P: 0.42160532
• Molar Refractivity: 44.6791 cm^3
• Polarizability: 18.172335 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%