3-amino-5-chlorobenzene-1-sulfonic acid

• ChemBase ID: 284848
• Molecular Formular: C6H6ClNO3S
• Molecular Mass: 207.63474
• Monoisotopic Mass: 206.97569174
• SMILES: S(=O)(=O)(c1cc(cc(c1)Cl)N)O
• Canonical SMILES: Nc1cc(Cl)cc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H6ClNO3S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
• InChIKey: OSNHDPATZXLZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chlorobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-5-chlorobenzenesulfonic acid
• Synonyms: 3-amino-5-chlorobenzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD21602465
• PubChem SID: 180670379
• PubChem CID: 18983170

CALCULATED PROPERTIES

• Acid pKa: -4.050483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3945438
• LogD (pH = 7.4): -1.4464238
• Log P: 0.706399
• Molar Refractivity: 46.1857 cm^3
• Polarizability: 18.083746 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.879

Product Information

• Purity: 95%