4-chloro-6-hydroxybenzene-1,3-disulfonyl dichloride

• ChemBase ID: 232084
• Molecular Formular: C6H3Cl3O5S2
• Molecular Mass: 325.57402
• Monoisotopic Mass: 323.84874824
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)c(cc1O)Cl)Cl
• Canonical SMILES: Oc1cc(Cl)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl3O5S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2,10H
• InChIKey: MBJBMJXGDNPADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-hydroxybenzene-1,3-disulfonyl dichloride
• IUPAC Traditional name: 4-chloro-6-hydroxybenzene-1,3-disulfonyl dichloride
• Synonyms: 4-Chloro-6-hydroxy-benzene-1,3-disulfonyl dichloride

Database IDs

• MDL Number: MFCD06654935
• PubChem SID: 164287994
• PubChem CID: 3713386

CALCULATED PROPERTIES

• Acid pKa: 4.972322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1928086
• LogD (pH = 7.4): 1.0071933
• Log P: 2.8163311
• Molar Refractivity: 61.2321 cm^3
• Polarizability: 25.414774 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.459

Product Information

• Purity: 95%