3-amino-4-chlorobenzene-1-sulfonic acid

• ChemBase ID: 106806
• Molecular Formular: C6H6ClNO3S
• Molecular Mass: 207.63474
• Monoisotopic Mass: 206.97569174
• SMILES: Nc1cc(ccc1Cl)S(=O)(=O)O
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C6H6ClNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11)
• InChIKey: XJQRCFRVWZHIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chlorobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-4-chlorobenzenesulfonic acid
• Synonyms: 3-AMINO-4-CHLOROBENZENESULFONIC ACID

Database IDs

• CAS Number: 98-36-2
• PubChem SID: 162087711
• PubChem CID: 66817

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.4349426
• LogD (pH = 7.4): -1.446972
• Log P: 0.70114434
• Molar Refractivity: 46.1857 cm^3
• Polarizability: 18.090519 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -3.9108708
• H Acceptors: 4

DETAILS

MP Biomedicals - 05201474

MP Biomedicals Rare Chemical collection