5-chloro-2-(2-methoxyethoxy)benzene-1-sulfonamide

• ChemBase ID: 245035
• Molecular Formular: C9H12ClNO4S
• Molecular Mass: 265.71388
• Monoisotopic Mass: 265.01755655
• SMILES: S(=O)(=O)(c1cc(ccc1OCCOC)Cl)N
• Canonical SMILES: COCCOc1ccc(cc1S(=O)(=O)N)Cl
• InChI: InChI=1S/C9H12ClNO4S/c1-14-4-5-15-8-3-2-7(10)6-9(8)16(11,12)13/h2-3,6H,4-5H2,1H3,(H2,11,12,13)
• InChIKey: JNCRBHFLAJNLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-methoxyethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-2-(2-methoxyethoxy)benzenesulfonamide
• Synonyms: 5-chloro-2-(2-methoxyethoxy)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16681772
• PubChem SID: 164300945
• PubChem CID: 14011122

CALCULATED PROPERTIES

• Acid pKa: 8.972476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9785449
• LogD (pH = 7.4): 0.968528
• Log P: 0.9786745
• Molar Refractivity: 60.5274 cm^3
• Polarizability: 24.504639 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%