heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate

C26H50F2O2S — CID 170089677

IUPACheptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)C(F)(F)CCCCCCSC
InChIInChI=1S/C26H50F2O2S/c1-4-6-8-10-12-16-20-24(21-17-13-11-9-7-5-2)30-25(29)26(27,28)22-18-14-15-19-23-31-3/h24H,4-23H2,1-3H3
InChIKeyALYHEQBFNLEKFE-UHFFFAOYSA-N
MW464.75 g/mol
LogP9.35
Rot. Bonds23

About heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate

heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate (PubChem CID 170089677) has the molecular formula C26H50F2O2S and a molecular weight of 464.75 g/mol. Its IUPAC name is heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate
PubChem CID170089677
Molecular FormulaC26H50F2O2S
Molecular Weight464.75 g/mol
Exact Mass464.35
IUPAC Nameheptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)C(F)(F)CCCCCCSC
InChIInChI=1S/C26H50F2O2S/c1-4-6-8-10-12-16-20-24(21-17-13-11-9-7-5-2)30-25(29)26(27,28)22-18-14-15-19-23-31-3/h24H,4-23H2,1-3H3
InChIKeyALYHEQBFNLEKFE-UHFFFAOYSA-N
XLogP9.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.75
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
CID 169107800
undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
CID 170089364
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate
CID 169107752
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 543578
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
CID 134298035
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate?
The IUPAC name of heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate (CID 170089677) is heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate.
What is the SMILES notation for heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate?
The canonical SMILES for heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)C(F)(F)CCCCCCSC.
What is the InChIKey of heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate?
The InChIKey is ALYHEQBFNLEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50F2O2S/c1-4-6-8-10-12-16-20-24(21-17-13-11-9-7-5-2)30-25(29)26(27,28)22-18-14-15-19-23-31-3/h24H,4-23H2,1-3H3.
What are the key properties of heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate?
heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate has a molecular weight of 464.75 g/mol, XLogP of 9.35, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate is sourced from PubChem (CID 170089677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).