butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate

C17H25F9O2S — CID 87339637

IUPACbutyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O2S/c1-3-5-8-12(13(27)28-10-6-4-2)29-11-7-9-14(18,19)15(20,21)16(22,23)17(24,25)26/h12H,3-11H2,1-2H3
InChIKeyRUAUFEJDQWPLSE-UHFFFAOYSA-N
MW464.43 g/mol
LogP6.87
Rot. Bonds14

About butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate

butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate (PubChem CID 87339637) has the molecular formula C17H25F9O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
PubChem CID87339637
Molecular FormulaC17H25F9O2S
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Namebutyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O2S/c1-3-5-8-12(13(27)28-10-6-4-2)29-11-7-9-14(18,19)15(20,21)16(22,23)17(24,25)26/h12H,3-11H2,1-2H3
InChIKeyRUAUFEJDQWPLSE-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate?
The IUPAC name of butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate (CID 87339637) is butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate.
What is the SMILES notation for butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate?
The canonical SMILES for butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate is CCCCOC(=O)C(CCCC)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate?
The InChIKey is RUAUFEJDQWPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F9O2S/c1-3-5-8-12(13(27)28-10-6-4-2)29-11-7-9-14(18,19)15(20,21)16(22,23)17(24,25)26/h12H,3-11H2,1-2H3.
What are the key properties of butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate?
butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate has a molecular weight of 464.43 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate is sourced from PubChem (CID 87339637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).