5-amino-2-chloro-4-methylbenzene-1-sulfonic acid

• ChemBase ID: 290617
• Molecular Formular: C7H8ClNO3S
• Molecular Mass: 221.66132
• Monoisotopic Mass: 220.9913418
• SMILES: O=S(=O)(c1cc(N)c(C)cc1Cl)O
• Canonical SMILES: Cc1cc(Cl)c(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C7H8ClNO3S/c1-4-2-5(8)7(3-6(4)9)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)
• InChIKey: JFKLFVCDERLWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-chloro-4-methylbenzenesulfonic acid
• Synonyms: 5-Amino-2-chloro-4-methylbenzenesulfonic acid

Database IDs

• CAS Number: 83543-94-6
• MDL Number: MFCD00043924
• PubChem SID: 180676148
• PubChem CID: 14924470

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.86256236
• LogD (pH = 7.4): -0.9327329
• Log P: 1.22017
• Molar Refractivity: 51.2269 cm^3
• Polarizability: 19.84272 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -3.6162713
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Product Information

• Purity: 95+%