tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate

C14H23F5O2S — CID 87339704

IUPACtert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate
SMILESCC(SCCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F5O2S/c1-10(11(20)21-12(2,3)4)22-9-7-5-6-8-13(15,16)14(17,18)19/h10H,5-9H2,1-4H3
InChIKeyKHQJWXMWSOIGGU-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate

tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate (PubChem CID 87339704) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate
PubChem CID87339704
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Nametert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate
SMILESCC(SCCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F5O2S/c1-10(11(20)21-12(2,3)4)22-9-7-5-6-8-13(15,16)14(17,18)19/h10H,5-9H2,1-4H3
InChIKeyKHQJWXMWSOIGGU-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.21
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-(6,6-difluoroheptylsulfanyl)propanoate
CID 87339690
Tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate
CID 87339738
Tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate
CID 87339805
2-Methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
CID 87339857
Tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87339932
Propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943
Propyl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339984
Tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate
CID 87339994
Tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
CID 87339998
Propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
CID 87340022
Tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
CID 87340039
Tert-butyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87340076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate (CID 87339704) is tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate is CC(SCCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate?
The InChIKey is KHQJWXMWSOIGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-10(11(20)21-12(2,3)4)22-9-7-5-6-8-13(15,16)14(17,18)19/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate?
tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate has a molecular weight of 350.39 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87339704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).