4-chloro-N,N-dimethyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229427
• Molecular Formular: C8H9ClN2O4S
• Molecular Mass: 264.68606
• Monoisotopic Mass: 263.99715546
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)N(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H9ClN2O4S/c1-10(2)16(14,15)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
• InChIKey: HBTAOSGHCXUEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N,N-dimethyl-3-nitro-benzenesulfonamide

Database IDs

• CAS Number: 137-47-3
• MDL Number: MFCD00088651
• PubChem SID: 164285337
• PubChem CID: 67300

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5706576
• LogD (pH = 7.4): 1.5706576
• Log P: 1.5706576
• Molar Refractivity: 60.1388 cm^3
• Polarizability: 23.268232 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%