propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate

C16H25F7O2S — CID 87340429

IUPACpropan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C16H25F7O2S/c1-10(2)9-12(13(24)25-11(3)4)26-8-6-5-7-14(17,18)15(19,20)16(21,22)23/h10-12H,5-9H2,1-4H3
InChIKeyIYZWIDFGSNPHLN-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.09
Rot. Bonds11

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

propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate (PubChem CID 87340429) has the molecular formula C16H25F7O2S and a molecular weight of 414.43 g/mol. Its IUPAC name is propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
PubChem CID87340429
Molecular FormulaC16H25F7O2S
Molecular Weight414.43 g/mol
Exact Mass414.15
IUPAC Namepropan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C16H25F7O2S/c1-10(2)9-12(13(24)25-11(3)4)26-8-6-5-7-14(17,18)15(19,20)16(21,22)23/h10-12H,5-9H2,1-4H3
InChIKeyIYZWIDFGSNPHLN-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.09
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 propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
The IUPAC name of propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate (CID 87340429) is propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
The canonical SMILES for propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
The InChIKey is IYZWIDFGSNPHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F7O2S/c1-10(2)9-12(13(24)25-11(3)4)26-8-6-5-7-14(17,18)15(19,20)16(21,22)23/h10-12H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate?
propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate has a molecular weight of 414.43 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).