3-amino-6-chloro-2-hydroxybenzene-1-sulfonamide

• ChemBase ID: 796242
• Molecular Formular: C6H7ClN2O3S
• Molecular Mass: 222.64938
• Monoisotopic Mass: 221.98659077
• SMILES: c1(c(c(ccc1Cl)N)O)S(=O)(=O)N
• Canonical SMILES: Clc1ccc(c(c1S(=O)(=O)N)O)N
• InChI: InChI=1S/C6H7ClN2O3S/c7-3-1-2-4(8)5(10)6(3)13(9,11)12/h1-2,10H,8H2,(H2,9,11,12)
• InChIKey: UALHUJCTSBPMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloro-2-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-6-chloro-2-hydroxybenzenesulfonamide
• Synonyms: 3-amino-6-chloro-2-hydroxybenzenesulfonamide

Database IDs

• CAS Number: 276702-20-6

CALCULATED PROPERTIES

• Acid pKa: 7.3543105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.044563536
• LogD (pH = 7.4): -0.26878458
• Log P: 0.050829988
• Molar Refractivity: 49.702 cm^3
• Polarizability: 19.429363 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%