butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate

C16H25F7O2S — CID 87339669

IUPACbutyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2S/c1-3-5-10-25-13(24)12(8-4-2)26-11-7-6-9-14(17,18)15(19,20)16(21,22)23/h12H,3-11H2,1-2H3
InChIKeyRQMJDLRZUBMWNX-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.23
Rot. Bonds13

About butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate

butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate (PubChem CID 87339669) has the molecular formula C16H25F7O2S and a molecular weight of 414.43 g/mol. Its IUPAC name is butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
PubChem CID87339669
Molecular FormulaC16H25F7O2S
Molecular Weight414.43 g/mol
Exact Mass414.15
IUPAC Namebutyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2S/c1-3-5-10-25-13(24)12(8-4-2)26-11-7-6-9-14(17,18)15(19,20)16(21,22)23/h12H,3-11H2,1-2H3
InChIKeyRQMJDLRZUBMWNX-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.23
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-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate?
The IUPAC name of butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate (CID 87339669) is butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate?
The canonical SMILES for butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate is CCCCOC(=O)C(CCC)SCCCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate?
The InChIKey is RQMJDLRZUBMWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F7O2S/c1-3-5-10-25-13(24)12(8-4-2)26-11-7-6-9-14(17,18)15(19,20)16(21,22)23/h12H,3-11H2,1-2H3.
What are the key properties of butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate?
butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate has a molecular weight of 414.43 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87339669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).