butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate

C17H27F7O2S — CID 87340452

IUPACbutyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F7O2S/c1-4-5-9-26-14(25)13(11-12(2)3)27-10-7-6-8-15(18,19)16(20,21)17(22,23)24/h12-13H,4-11H2,1-3H3
InChIKeyYVMZSVOGKRWUBF-UHFFFAOYSA-N
MW428.45 g/mol
LogP6.48
Rot. Bonds13

About butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate

butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340452) has the molecular formula C17H27F7O2S and a molecular weight of 428.45 g/mol. Its IUPAC name is butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namebutyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340452
Molecular FormulaC17H27F7O2S
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Namebutyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F7O2S/c1-4-5-9-26-14(25)13(11-12(2)3)27-10-7-6-8-15(18,19)16(20,21)17(22,23)24/h12-13H,4-11H2,1-3H3
InChIKeyYVMZSVOGKRWUBF-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.48
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)-4-methylpentanoate?
The IUPAC name of butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate (CID 87340452) is butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate is CCCCOC(=O)C(CC(C)C)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)-4-methylpentanoate?
The InChIKey is YVMZSVOGKRWUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F7O2S/c1-4-5-9-26-14(25)13(11-12(2)3)27-10-7-6-8-15(18,19)16(20,21)17(22,23)24/h12-13H,4-11H2,1-3H3.
What are the key properties of butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 428.45 g/mol, XLogP of 6.48, 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)-4-methylpentanoate is sourced from PubChem (CID 87340452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).