[1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate

C16H19F11O2S2 — CID 89289946

IUPAC[1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(C)(F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F11O2S2/c1-3-11(28)29-10(8-30-6-4-12(2,17)14(19,20)21)9-31-7-5-13(18,15(22,23)24)16(25,26)27/h3,10H,1,4-9H2,2H3
InChIKeyZMOLYXSBWLWQTJ-UHFFFAOYSA-N
MW516.44 g/mol
LogP6.45
Rot. Bonds12

About [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate

[1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate (PubChem CID 89289946) has the molecular formula C16H19F11O2S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate
PubChem CID89289946
Molecular FormulaC16H19F11O2S2
Molecular Weight516.44 g/mol
Exact Mass516.07
IUPAC Name[1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(C)(F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F11O2S2/c1-3-11(28)29-10(8-30-6-4-12(2,17)14(19,20)21)9-31-7-5-13(18,15(22,23)24)16(25,26)27/h3,10H,1,4-9H2,2H3
InChIKeyZMOLYXSBWLWQTJ-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate?
The IUPAC name of [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate (CID 89289946) is [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate is C=CC(=O)OC(CSCCC(C)(F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate?
The InChIKey is ZMOLYXSBWLWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F11O2S2/c1-3-11(28)29-10(8-30-6-4-12(2,17)14(19,20)21)9-31-7-5-13(18,15(22,23)24)16(25,26)27/h3,10H,1,4-9H2,2H3.
What are the key properties of [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate?
[1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate has a molecular weight of 516.44 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 89289946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).