tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate

C16H23F9O2S — CID 87339998

IUPACtert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
SMILESCC(C)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F9O2S/c1-9(2)10(11(26)27-12(3,4)5)28-8-6-7-13(17,18)14(19,20)15(21,22)16(23,24)25/h9-10H,6-8H2,1-5H3
InChIKeyWDSWOOYDPUTVLV-UHFFFAOYSA-N
MW450.41 g/mol
LogP6.33
Rot. Bonds9

About tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate

tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate (PubChem CID 87339998) has the molecular formula C16H23F9O2S and a molecular weight of 450.41 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
PubChem CID87339998
Molecular FormulaC16H23F9O2S
Molecular Weight450.41 g/mol
Exact Mass450.13
IUPAC Nametert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
SMILESCC(C)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F9O2S/c1-9(2)10(11(26)27-12(3,4)5)28-8-6-7-13(17,18)14(19,20)15(21,22)16(23,24)25/h9-10H,6-8H2,1-5H3
InChIKeyWDSWOOYDPUTVLV-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
The IUPAC name of tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate (CID 87339998) is tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate is CC(C)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
The InChIKey is WDSWOOYDPUTVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F9O2S/c1-9(2)10(11(26)27-12(3,4)5)28-8-6-7-13(17,18)14(19,20)15(21,22)16(23,24)25/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate?
tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate has a molecular weight of 450.41 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate is sourced from PubChem (CID 87339998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).