1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate

C12H9F6O3S- — CID 162509141

IUPAC1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate
SMILESO=C(OCCSc1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F6O3S/c13-11(14,15)10(20,12(16,17)18)9(19)21-6-7-22-8-4-2-1-3-5-8/h1-5H,6-7H2/q-1
InChIKeyCXXQYVULQLCKKH-UHFFFAOYSA-N
MW347.26 g/mol
LogP2.55
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate

1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate (PubChem CID 162509141) has the molecular formula C12H9F6O3S- and a molecular weight of 347.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate
PubChem CID162509141
Molecular FormulaC12H9F6O3S-
Molecular Weight347.26 g/mol
Exact Mass347.02
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate
SMILESO=C(OCCSc1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F6O3S/c13-11(14,15)10(20,12(16,17)18)9(19)21-6-7-22-8-4-2-1-3-5-8/h1-5H,6-7H2/q-1
InChIKeyCXXQYVULQLCKKH-UHFFFAOYSA-N
XLogP2.55
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl Fluoro(phenylthio)acetate
CID 11148583
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Methyl 2-hydroxy-2-methyl-3-(4-fluorophenylthio)-propionate
CID 21966928
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
Ethyl 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanoate
CID 13834295
Ethyl 4,4,4-trifluoro-3-(phenylsulfanyl)butanoate
CID 14062054
Phenyl 1-(acetoxy)-3,3,3-trifluoropropyl sulfide
CID 14959284
ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate
CID 135040659
2-(4-Fluorophenylthio)ethyl trifluoroacetate
CID 155919909
1-Phenylthio-1-acetoxy-2-propanone
CID 538985
Propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate
CID 15152845
Methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate
CID 23273029

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate (CID 162509141) is 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate is O=C(OCCSc1ccccc1)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate?
The InChIKey is CXXQYVULQLCKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6O3S/c13-11(14,15)10(20,12(16,17)18)9(19)21-6-7-22-8-4-2-1-3-5-8/h1-5H,6-7H2/q-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate?
1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate has a molecular weight of 347.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(2-phenylsulfanylethoxycarbonyl)propan-2-olate is sourced from PubChem (CID 162509141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).