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

• ChemBase ID: 109449
• Molecular Formular: C6H5Cl2NO3S
• Molecular Mass: 242.0798
• Monoisotopic Mass: 240.93671939
• SMILES: Nc1c(Cl)cc(c(Cl)c1)S(=O)(=O)O
• Canonical SMILES: Clc1cc(c(cc1N)Cl)S(=O)(=O)O
• InChI: InChI=1S/C6H5Cl2NO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,9H2,(H,10,11,12)
• InChIKey: SJCTXIKOXTUQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88-50-6
• EC Number: 201-836-0
• MDL Number: MFCD00025159
• PubChem SID: 162095242
• PubChem CID: 66619

CALCULATED PROPERTIES

• Acid pKa: -4.1924005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84134865
• LogD (pH = 7.4): -0.843061
• Log P: 1.2661511
• Molar Refractivity: 50.9905 cm^3
• Polarizability: 20.089848 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05211094

MP Biomedicals Rare Chemical collection