2-amino-4,5-dichlorobenzene-1-sulfonic acid

• ChemBase ID: 289333
• Molecular Formular: C6H5Cl2NO3S
• Molecular Mass: 242.0798
• Monoisotopic Mass: 240.93671939
• SMILES: O=S(=O)(c1cc(Cl)c(Cl)cc1N)O
• Canonical SMILES: Nc1cc(Cl)c(cc1S(=O)(=O)O)Cl
• InChI: InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)
• InChIKey: AKLDPNVZTZIVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dichlorobenzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-4,5-dichlorobenzenesulfonic acid
• Synonyms: 2-Amino-4,5-dichlorobenzenesulfonic acid

Database IDs

• CAS Number: 6331-96-0
• MDL Number: MFCD00036096
• PubChem SID: 180674864
• PubChem CID: 235712

CALCULATED PROPERTIES

• Acid pKa: -4.608119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84107083
• LogD (pH = 7.4): -0.84305745
• Log P: 1.2722188
• Molar Refractivity: 50.9905 cm^3
• Polarizability: 20.08643 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%