2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate

C16H25F7O2S — CID 87342007

IUPAC2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H25F7O2S/c1-4-5-7-12(13(24)25-10-11(2)3)26-9-6-8-14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3
InChIKeyOFNRAZPJVOYQHY-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.09
Rot. Bonds12

About 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate

2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate (PubChem CID 87342007) has the molecular formula C16H25F7O2S and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
PubChem CID87342007
Molecular FormulaC16H25F7O2S
Molecular Weight414.43 g/mol
Exact Mass414.15
IUPAC Name2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H25F7O2S/c1-4-5-7-12(13(24)25-10-11(2)3)26-9-6-8-14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3
InChIKeyOFNRAZPJVOYQHY-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
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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Related Compounds

2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
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-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate (CID 87342007) is 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate is CCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
The InChIKey is OFNRAZPJVOYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F7O2S/c1-4-5-7-12(13(24)25-10-11(2)3)26-9-6-8-14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate has a molecular weight of 414.43 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87342007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).