propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate

C16H23F9O2S — CID 87340388

IUPACpropan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C16H23F9O2S/c1-9(2)8-11(12(26)27-10(3)4)28-7-5-6-13(17,18)14(19,20)15(21,22)16(23,24)25/h9-11H,5-8H2,1-4H3
InChIKeyJKUDAZUXWFZCDH-UHFFFAOYSA-N
MW450.41 g/mol
LogP6.33
Rot. Bonds11

About propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate

propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate (PubChem CID 87340388) has the molecular formula C16H23F9O2S and a molecular weight of 450.41 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
PubChem CID87340388
Molecular FormulaC16H23F9O2S
Molecular Weight450.41 g/mol
Exact Mass450.13
IUPAC Namepropan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
SMILESCC(C)CC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C16H23F9O2S/c1-9(2)8-11(12(26)27-10(3)4)28-7-5-6-13(17,18)14(19,20)15(21,22)16(23,24)25/h9-11H,5-8H2,1-4H3
InChIKeyJKUDAZUXWFZCDH-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 56.33
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 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate (CID 87340388) is propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate is CC(C)CC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
The InChIKey is JKUDAZUXWFZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F9O2S/c1-9(2)8-11(12(26)27-10(3)4)28-7-5-6-13(17,18)14(19,20)15(21,22)16(23,24)25/h9-11H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate?
propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate has a molecular weight of 450.41 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).