methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate

C10H12F8O2S — CID 57425792

IUPACmethyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)F)SCCC(F)(F)F
InChIInChI=1S/C10H12F8O2S/c1-20-7(19)6(21-5-4-9(13,14)15)2-3-8(11,12)10(16,17)18/h6H,2-5H2,1H3
InChIKeyPXAVPYAXBKPSPG-UHFFFAOYSA-N
MW348.26 g/mol
LogP4.19
Rot. Bonds7

About methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate

methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate (PubChem CID 57425792) has the molecular formula C10H12F8O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
PubChem CID57425792
Molecular FormulaC10H12F8O2S
Molecular Weight348.26 g/mol
Exact Mass348.04
IUPAC Namemethyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)F)SCCC(F)(F)F
InChIInChI=1S/C10H12F8O2S/c1-20-7(19)6(21-5-4-9(13,14)15)2-3-8(11,12)10(16,17)18/h6H,2-5H2,1H3
InChIKeyPXAVPYAXBKPSPG-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The IUPAC name of methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate (CID 57425792) is methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate.
What is the SMILES notation for methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The canonical SMILES for methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate is COC(=O)C(CCC(F)(F)C(F)(F)F)SCCC(F)(F)F.
What is the InChIKey of methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The InChIKey is PXAVPYAXBKPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F8O2S/c1-20-7(19)6(21-5-4-9(13,14)15)2-3-8(11,12)10(16,17)18/h6H,2-5H2,1H3.
What are the key properties of methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate has a molecular weight of 348.26 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfanyl)hexanoate is sourced from PubChem (CID 57425792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).