2,5-dichlorobenzene-1-sulfonamide

• ChemBase ID: 229063
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H5Cl2NO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: UMHSKUILJUFIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dichlorobenzenesulfonamide
• Synonyms: 2,5-Dichloro-benzenesulfonamide

Database IDs

• CAS Number: 7720-45-8
• MDL Number: MFCD00099106
• PubChem SID: 164284973
• PubChem CID: 238045

CALCULATED PROPERTIES

• Acid pKa: 8.436133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7869205
• LogD (pH = 7.4): 1.7536702
• Log P: 1.7873659
• Molar Refractivity: 47.8255 cm^3
• Polarizability: 19.541283 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%