2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate

C18H27F9O2S — CID 87341942

IUPAC2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C18H27F9O2S/c1-4-5-6-8-13(14(28)29-11-12(2)3)30-10-7-9-15(19,20)16(21,22)17(23,24)18(25,26)27/h12-13H,4-11H2,1-3H3
InChIKeyFDWXCIOTELKAKX-UHFFFAOYSA-N
MW478.46 g/mol
LogP7.12
Rot. Bonds14

About 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate

2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate (PubChem CID 87341942) has the molecular formula C18H27F9O2S and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
PubChem CID87341942
Molecular FormulaC18H27F9O2S
Molecular Weight478.46 g/mol
Exact Mass478.16
IUPAC Name2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C18H27F9O2S/c1-4-5-6-8-13(14(28)29-11-12(2)3)30-10-7-9-15(19,20)16(21,22)17(23,24)18(25,26)27/h12-13H,4-11H2,1-3H3
InChIKeyFDWXCIOTELKAKX-UHFFFAOYSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 57.12
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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Related Compounds

2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate?
The IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate (CID 87341942) is 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate?
The InChIKey is FDWXCIOTELKAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F9O2S/c1-4-5-6-8-13(14(28)29-11-12(2)3)30-10-7-9-15(19,20)16(21,22)17(23,24)18(25,26)27/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate?
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate has a molecular weight of 478.46 g/mol, XLogP of 7.12, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87341942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).