3-amino-5-chloro-2-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 123270
• Molecular Formular: C6H6ClNO4S
• Molecular Mass: 223.63414
• Monoisotopic Mass: 222.97060636
• SMILES: S(=O)(=O)(c1c(c(cc(c1)Cl)N)O)O
• Canonical SMILES: Clc1cc(N)c(c(c1)S(=O)(=O)O)O
• InChI: InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)
• InChIKey: YCTAOQGPWNTYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloro-2-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-5-chloro-2-hydroxybenzenesulfonic acid
• Synonyms: 3-amino-5-chloro-2-hydroxybenzenesulfonic acid

Database IDs

• CAS Number: 88-23-3
• MDL Number: MFCD00035768
• PubChem SID: 162217623
• PubChem CID: 6927

CALCULATED PROPERTIES

• Acid pKa: -4.0466123
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0103619
• LogD (pH = 7.4): -1.0994406
• Log P: 1.053497
• Molar Refractivity: 48.1666 cm^3
• Polarizability: 18.774624 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%