ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate

C8H9F7O2S — CID 131853137

IUPACethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate
SMILESCCOC(=O)CC(S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2S/c1-2-17-5(16)3-4(18)6(9,10)7(11,12)8(13,14)15/h4,18H,2-3H2,1H3
InChIKeyJFPGSWFWUDMPOT-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.07
Rot. Bonds5

About ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate

ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate (PubChem CID 131853137) has the molecular formula C8H9F7O2S and a molecular weight of 302.21 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate
PubChem CID131853137
Molecular FormulaC8H9F7O2S
Molecular Weight302.21 g/mol
Exact Mass302.02
IUPAC Nameethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate
SMILESCCOC(=O)CC(S)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2S/c1-2-17-5(16)3-4(18)6(9,10)7(11,12)8(13,14)15/h4,18H,2-3H2,1H3
InChIKeyJFPGSWFWUDMPOT-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate (CID 131853137) is ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate is CCOC(=O)CC(S)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate?
The InChIKey is JFPGSWFWUDMPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2S/c1-2-17-5(16)3-4(18)6(9,10)7(11,12)8(13,14)15/h4,18H,2-3H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate?
ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate has a molecular weight of 302.21 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,6-heptafluoro-3-sulfanylhexanoate is sourced from PubChem (CID 131853137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).