3,4-dichlorobenzene-1-sulfonamide

• ChemBase ID: 71358
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: c1(cc(c(cc1)Cl)Cl)S(=O)(=O)N
• Canonical SMILES: Clc1ccc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: ILLSOONBCBUBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dichlorobenzenesulfonamide
• Synonyms: 3,4-Dichlorobenzenesulfonamide; 3,4-Dichloro-benzenesulfonamide

Database IDs

• CAS Number: 23815-28-3
• MDL Number: MFCD01314052
• PubChem SID: 162036948
• PubChem CID: 233097

CALCULATED PROPERTIES

• Acid pKa: 9.0309925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7872527
• LogD (pH = 7.4): 1.7784821
• Log P: 1.7873659
• Molar Refractivity: 47.8255 cm^3
• Polarizability: 19.550611 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.553

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%; 97%