2-chloro-5-methoxybenzene-1-sulfonamide

• ChemBase ID: 278322
• Molecular Formular: C7H8ClNO3S
• Molecular Mass: 221.66132
• Monoisotopic Mass: 220.9913418
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)OC)N
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C7H8ClNO3S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: IARIOWWBALBFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-5-methoxybenzenesulfonamide
• Synonyms: 2-chloro-5-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12026254
• PubChem SID: 164334232
• PubChem CID: 314042

CALCULATED PROPERTIES

• Acid pKa: 8.935344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0255088
• LogD (pH = 7.4): 1.0146122
• Log P: 1.02565
• Molar Refractivity: 49.4839 cm^3
• Polarizability: 20.135817 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
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%