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

C17H25F9O2S — CID 87340048

IUPAC2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C17H25F9O2S/c1-4-5-7-12(13(27)28-10-11(2)3)29-9-6-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h11-12H,4-10H2,1-3H3
InChIKeyFPNBSOQILHNZFH-UHFFFAOYSA-N
MW464.43 g/mol
LogP6.73
Rot. Bonds13

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

2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate (PubChem CID 87340048) has the molecular formula C17H25F9O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
PubChem CID87340048
Molecular FormulaC17H25F9O2S
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C17H25F9O2S/c1-4-5-7-12(13(27)28-10-11(2)3)29-9-6-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h11-12H,4-10H2,1-3H3
InChIKeyFPNBSOQILHNZFH-UHFFFAOYSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.73
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)heptanoate
CID 87341942
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate (CID 87340048) is 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate is CCCCC(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)hexanoate?
The InChIKey is FPNBSOQILHNZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F9O2S/c1-4-5-7-12(13(27)28-10-11(2)3)29-9-6-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate?
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate has a molecular weight of 464.43 g/mol, XLogP of 6.73, 13 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)hexanoate is sourced from PubChem (CID 87340048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).