3-chloro-N-(3,4-dichlorophenyl)propane-1-sulfonamide

• ChemBase ID: 44116
• Molecular Formular: C9H10Cl3NO2S
• Molecular Mass: 302.6052
• Monoisotopic Mass: 300.94978261
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)Cl)Cl)CCCCl
• Canonical SMILES: ClCCCS(=O)(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H10Cl3NO2S/c10-4-1-5-16(14,15)13-7-2-3-8(11)9(12)6-7/h2-3,6,13H,1,4-5H2
• InChIKey: PMCKAMPTSFMYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3,4-dichlorophenyl)propane-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N-(3,4-dichlorophenyl)propane-1-sulfonamide
• Synonyms: 3-Chloro-N-(3,4-dichlorophenyl)-1-propanesulfonamide

Database IDs

• MDL Number: MFCD09152740
• PubChem SID: 162048879
• PubChem CID: 24213869

CALCULATED PROPERTIES

• Acid pKa: 9.263317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4310467
• LogD (pH = 7.4): 2.425882
• Log P: 2.4311132
• Molar Refractivity: 66.6833 cm^3
• Polarizability: 26.923431 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%