methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate

C13H19F7O2S — CID 87340137

IUPACmethyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F7O2S/c1-8(2)7-9(10(21)22-3)23-6-4-5-11(14,15)12(16,17)13(18,19)20/h8-9H,4-7H2,1-3H3
InChIKeyFRWYOSLQWABICI-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.92
Rot. Bonds9

About methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate

methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87340137) has the molecular formula C13H19F7O2S and a molecular weight of 372.35 g/mol. Its IUPAC name is methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87340137
Molecular FormulaC13H19F7O2S
Molecular Weight372.35 g/mol
Exact Mass372.10
IUPAC Namemethyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F7O2S/c1-8(2)7-9(10(21)22-3)23-6-4-5-11(14,15)12(16,17)13(18,19)20/h8-9H,4-7H2,1-3H3
InChIKeyFRWYOSLQWABICI-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.92
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 methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate (CID 87340137) is methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is FRWYOSLQWABICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F7O2S/c1-8(2)7-9(10(21)22-3)23-6-4-5-11(14,15)12(16,17)13(18,19)20/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 372.35 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).