tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate

C17H29F5O2S — CID 87341752

IUPACtert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29F5O2S/c1-5-6-7-9-12(15(23)24-16(2,3)4)25-11-8-10-17(21,22)13(18)14(19)20/h12-14H,5-11H2,1-4H3
InChIKeyMZYPTPOUNKEWGA-UHFFFAOYSA-N
MW392.47 g/mol
LogP6.03
Rot. Bonds12

About tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate

tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate (PubChem CID 87341752) has the molecular formula C17H29F5O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
PubChem CID87341752
Molecular FormulaC17H29F5O2S
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Nametert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29F5O2S/c1-5-6-7-9-12(15(23)24-16(2,3)4)25-11-8-10-17(21,22)13(18)14(19)20/h12-14H,5-11H2,1-4H3
InChIKeyMZYPTPOUNKEWGA-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339996
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
CID 87340684
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
tert-butyl (2S)-2-aminoheptanoate
CID 88862421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate?
The IUPAC name of tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate (CID 87341752) is tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate.
What is the SMILES notation for tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate?
The canonical SMILES for tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate is CCCCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate?
The InChIKey is MZYPTPOUNKEWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F5O2S/c1-5-6-7-9-12(15(23)24-16(2,3)4)25-11-8-10-17(21,22)13(18)14(19)20/h12-14H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate?
tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate has a molecular weight of 392.47 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87341752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).