6,6,6-trifluorohexylsulfanyl hexanoate

C12H21F3O2S — CID 162541325

IUPAC6,6,6-trifluorohexylsulfanyl hexanoate
SMILESCCCCCC(=O)OSCCCCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-2-3-5-8-11(16)17-18-10-7-4-6-9-12(13,14)15/h2-10H2,1H3
InChIKeyLDTOXTKGIDVSRR-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.88
Rot. Bonds10

About 6,6,6-trifluorohexylsulfanyl hexanoate

6,6,6-trifluorohexylsulfanyl hexanoate (PubChem CID 162541325) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 6,6,6-trifluorohexylsulfanyl hexanoate.

Molecular Properties

Compound Name6,6,6-trifluorohexylsulfanyl hexanoate
PubChem CID162541325
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Name6,6,6-trifluorohexylsulfanyl hexanoate
SMILESCCCCCC(=O)OSCCCCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-2-3-5-8-11(16)17-18-10-7-4-6-9-12(13,14)15/h2-10H2,1H3
InChIKeyLDTOXTKGIDVSRR-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triacontylsulfanyl propanoate
CID 87702124
3-oxo-3-tetradecylsulfanyloxypropanoic acid
CID 139775298
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1,1-trifluorohexadecane
CID 15685316
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
octylsulfanyl hydrogen carbonate
CID 19986890
2,2,2-trifluoroethyl icosanoate
CID 91691512
9-methylnonadecan-9-yl octadecanoate
CID 87086259
2,2,2-trifluoroethyl octanoate
CID 14590003
5-decanoyloxytridecan-5-yl decanoate
CID 141172184

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluorohexylsulfanyl hexanoate?
The IUPAC name of 6,6,6-trifluorohexylsulfanyl hexanoate (CID 162541325) is 6,6,6-trifluorohexylsulfanyl hexanoate.
What is the SMILES notation for 6,6,6-trifluorohexylsulfanyl hexanoate?
The canonical SMILES for 6,6,6-trifluorohexylsulfanyl hexanoate is CCCCCC(=O)OSCCCCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluorohexylsulfanyl hexanoate?
The InChIKey is LDTOXTKGIDVSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-2-3-5-8-11(16)17-18-10-7-4-6-9-12(13,14)15/h2-10H2,1H3.
What are the key properties of 6,6,6-trifluorohexylsulfanyl hexanoate?
6,6,6-trifluorohexylsulfanyl hexanoate has a molecular weight of 286.36 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluorohexylsulfanyl hexanoate is sourced from PubChem (CID 162541325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).