4-chloro-2-(5-chloro-2-hydroxybenzenesulfonyl)phenol

• ChemBase ID: 78809
• Molecular Formular: C12H8Cl2O4S
• Molecular Mass: 319.16052
• Monoisotopic Mass: 317.9520351
• SMILES: S(=O)(=O)(c1c(ccc(c1)Cl)O)c1c(ccc(c1)Cl)O
• Canonical SMILES: Oc1ccc(cc1S(=O)(=O)c1cc(Cl)ccc1O)Cl
• InChI: InChI=1S/C12H8Cl2O4S/c13-7-1-3-9(15)11(5-7)19(17,18)12-6-8(14)2-4-10(12)16/h1-6,15-16H
• InChIKey: LYNCCKPDWATQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(5-chloro-2-hydroxybenzenesulfonyl)phenol
• IUPAC Traditional name: 4-chloro-2-(5-chloro-2-hydroxybenzenesulfonyl)phenol
• Synonyms: 4-chloro-2-[(5-chloro-2-hydroxyphenyl)sulphonyl]phenol

Database IDs

• MDL Number: MFCD00116262
• PubChem SID: 162043572
• PubChem CID: 347976

CALCULATED PROPERTIES

• Acid pKa: 6.989683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8152213
• LogD (pH = 7.4): 4.132095
• Log P: 4.829039
• Molar Refractivity: 73.1616 cm^3
• Polarizability: 29.444876 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true