thiolan-3-yl 2,4-dichlorobenzoate

• ChemBase ID: 81298
• Molecular Formular: C11H10Cl2O2S
• Molecular Mass: 277.1669
• Monoisotopic Mass: 275.97785592
• SMILES: O(C1CCSC1)C(=O)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)OC1CSCC1
• InChI: InChI=1S/C11H10Cl2O2S/c12-7-1-2-9(10(13)5-7)11(14)15-8-3-4-16-6-8/h1-2,5,8H,3-4,6H2
• InChIKey: OZPSBZVNYWWSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolan-3-yl 2,4-dichlorobenzoate
• IUPAC Traditional name: thiolan-3-yl 2,4-dichlorobenzoate
• Synonyms: tetrahydrothiophen-3-yl 2,4-dichlorobenzoate

Database IDs

• MDL Number: MFCD01569980
• PubChem SID: 162068417
• PubChem CID: 2777168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8216052
• LogD (pH = 7.4): 3.8216052
• Log P: 3.8216052
• Molar Refractivity: 67.4346 cm^3
• Polarizability: 26.436571 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true