2-chlorophenyl thiophene-2-sulfonate

• ChemBase ID: 82724
• Molecular Formular: C10H7ClO3S2
• Molecular Mass: 274.74378
• Monoisotopic Mass: 273.95251376
• SMILES: S(=O)(=O)(c1cccs1)Oc1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1OS(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H7ClO3S2/c11-8-4-1-2-5-9(8)14-16(12,13)10-6-3-7-15-10/h1-7H
• InChIKey: CVRZGNYSHWUPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenyl thiophene-2-sulfonate
• IUPAC Traditional name: 2-chlorophenyl thiophene-2-sulfonate
• Synonyms: 2-chlorophenyl thiophene-2-sulphonate

Database IDs

• MDL Number: MFCD00097170
• PubChem SID: 162069843
• PubChem CID: 2779006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7405543
• LogD (pH = 7.4): 3.7405543
• Log P: 3.7405543
• Molar Refractivity: 62.0109 cm^3
• Polarizability: 25.404036 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true