ethyl 4-chlorobenzene-1-sulfinate

• ChemBase ID: 806709
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOS(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-2-11-12(10)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
• InChIKey: ARAFKHFXHSVTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chlorobenzene-1-sulfinate
• IUPAC Traditional name: ethyl 4-chlorobenzenesulfinate
• Synonyms: ETHYL 4-CHLOROBENZENESULFINATE

Database IDs

• CAS Number: 13165-81-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2751837
• LogD (pH = 7.4): 2.2751837
• Log P: 2.2751837
• Molar Refractivity: 51.2398 cm^3
• Polarizability: 20.191105 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%