3-benzyl-1,2λ6-oxathiolane-2,2-dione

• ChemBase ID: 798242
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: O1S(=O)(=O)C(CC1)Cc1ccccc1
• Canonical SMILES: O=S1(=O)OCCC1Cc1ccccc1
• InChI: InChI=1S/C10H12O3S/c11-14(12)10(6-7-13-14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: YMDYPJRCONIRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1,2λ^6-oxathiolane-2,2-dione
• IUPAC Traditional name: 3-benzyl-1,2λ^6-oxathiolane-2,2-dione
• Synonyms: 3-benzyl-[1,2]oxathiolane 2,2-dioxide

Database IDs

• CAS Number: 75732-43-3; 14543-43-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6833018
• LogD (pH = 7.4): 1.6833018
• Log P: 1.6833018
• Molar Refractivity: 53.1956 cm^3
• Polarizability: 21.846064 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%