2,4-dichlorobenzene-1-sulfonamide

• ChemBase ID: 74532
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5Cl2NO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: MYOUHONFMXUKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,4-dichlorobenzenesulfonamide
• Synonyms: 2,4-Dichlorobenzenesulphonamide 97%

Database IDs

• MDL Number: MFCD03094617
• PubChem SID: 162039451
• PubChem CID: 2737447

CALCULATED PROPERTIES

• Acid pKa: 8.601375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7870615
• LogD (pH = 7.4): 1.763979
• Log P: 1.7873659
• Molar Refractivity: 47.8255 cm^3
• Polarizability: 19.54986 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

Safety Information

• Storage Warning: Irritant