5-fluoro-3H-2,1λ6-benzoxathiole-1,1,3-trione

• ChemBase ID: 243272
• Molecular Formular: C7H3FO4S
• Molecular Mass: 202.1597232
• Monoisotopic Mass: 201.9736078
• SMILES: S1(=O)(=O)OC(=O)c2c1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)OS2(=O)=O
• InChI: InChI=1S/C7H3FO4S/c8-4-1-2-6-5(3-4)7(9)12-13(6,10)11/h1-3H
• InChIKey: CXMLZMCVWCYRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3H-2,1λ^6-benzoxathiole-1,1,3-trione
• IUPAC Traditional name: 5-fluoro-2,1λ^6-benzoxathiole-1,1,3-trione
• Synonyms: 5-fluoro-3H-2,1$l^{6}-benzoxathiole-1,1,3-trione

Database IDs

• MDL Number: MFCD22578636
• PubChem SID: 164299182
• PubChem CID: 58652207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3206761
• LogD (pH = 7.4): 1.3206761
• Log P: 1.3206761
• Molar Refractivity: 40.6609 cm^3
• Polarizability: 16.264074 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.086

Product Information

• Purity: 95%