2-chlorophenyl 5-chlorothiophene-2-sulfonate

• ChemBase ID: 82725
• Molecular Formular: C10H6Cl2O3S2
• Molecular Mass: 309.18884
• Monoisotopic Mass: 307.91354141
• SMILES: S(=O)(=O)(c1ccc(s1)Cl)Oc1c(cccc1)Cl
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)Oc1ccccc1Cl
• InChI: InChI=1S/C10H6Cl2O3S2/c11-7-3-1-2-4-8(7)15-17(13,14)10-6-5-9(12)16-10/h1-6H
• InChIKey: UIGKENQZWNVYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenyl 5-chlorothiophene-2-sulfonate
• IUPAC Traditional name: 2-chlorophenyl 5-chlorothiophene-2-sulfonate
• Synonyms: 2-chlorophenyl 5-chlorothiophene-2-sulphonate

Database IDs

• MDL Number: MFCD00097171
• PubChem SID: 162069844
• PubChem CID: 602479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.510595
• LogD (pH = 7.4): 4.510595
• Log P: 4.510595
• Molar Refractivity: 65.9756 cm^3
• Polarizability: 27.415667 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true