methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate

C9H11F7O2S — CID 58901236

IUPACmethyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate
SMILESCOC(=O)CSCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F7O2S/c1-18-6(17)5-19-4-2-3-7(10,8(11,12)13)9(14,15)16/h2-5H2,1H3
InChIKeyNQXNJLVWIPDIEG-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate

methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate (PubChem CID 58901236) has the molecular formula C9H11F7O2S and a molecular weight of 316.24 g/mol. Its IUPAC name is methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate
PubChem CID58901236
Molecular FormulaC9H11F7O2S
Molecular Weight316.24 g/mol
Exact Mass316.04
IUPAC Namemethyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate
SMILESCOC(=O)CSCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F7O2S/c1-18-6(17)5-19-4-2-3-7(10,8(11,12)13)9(14,15)16/h2-5H2,1H3
InChIKeyNQXNJLVWIPDIEG-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate?
The IUPAC name of methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate (CID 58901236) is methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate is COC(=O)CSCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate?
The InChIKey is NQXNJLVWIPDIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7O2S/c1-18-6(17)5-19-4-2-3-7(10,8(11,12)13)9(14,15)16/h2-5H2,1H3.
What are the key properties of methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate?
methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate has a molecular weight of 316.24 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfanylacetate is sourced from PubChem (CID 58901236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).