6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate

C10H15F3O4S — CID 142342576

IUPAC6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate
SMILESCC(=O)OCCCCCCOC(=O)C(F)(F)SF
InChIInChI=1S/C10H15F3O4S/c1-8(14)16-6-4-2-3-5-7-17-9(15)10(11,12)18-13/h2-7H2,1H3
InChIKeyVXPSSSQKGBICRT-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.86
Rot. Bonds9

About 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate

6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate (PubChem CID 142342576) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate.

Molecular Properties

Compound Name6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate
PubChem CID142342576
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate
SMILESCC(=O)OCCCCCCOC(=O)C(F)(F)SF
InChIInChI=1S/C10H15F3O4S/c1-8(14)16-6-4-2-3-5-7-17-9(15)10(11,12)18-13/h2-7H2,1H3
InChIKeyVXPSSSQKGBICRT-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate?
The IUPAC name of 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate (CID 142342576) is 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate.
What is the SMILES notation for 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate?
The canonical SMILES for 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate is CC(=O)OCCCCCCOC(=O)C(F)(F)SF.
What is the InChIKey of 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate?
The InChIKey is VXPSSSQKGBICRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c1-8(14)16-6-4-2-3-5-7-17-9(15)10(11,12)18-13/h2-7H2,1H3.
What are the key properties of 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate?
6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate has a molecular weight of 288.29 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate is sourced from PubChem (CID 142342576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).