4-amino-2,6-dichlorobenzene-1-sulfonamide

• ChemBase ID: 247904
• Molecular Formular: C6H6Cl2N2O2S
• Molecular Mass: 241.09504
• Monoisotopic Mass: 239.9527038
• SMILES: S(=O)(=O)(c1c(cc(cc1Cl)N)Cl)N
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(9)2-5(8)6(4)13(10,11)12/h1-2H,9H2,(H2,10,11,12)
• InChIKey: IRLWHMGMHIJQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-2,6-dichlorobenzenesulfonamide
• Synonyms: 4-amino-2,6-dichlorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11621526
• PubChem SID: 164303814
• PubChem CID: 22050186

CALCULATED PROPERTIES

• Acid pKa: 8.797859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9582258
• LogD (pH = 7.4): 0.9433802
• Log P: 0.95844
• Molar Refractivity: 52.5259 cm^3
• Polarizability: 20.746122 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%