[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate

C13H17F5O5S — CID 88551789

IUPAC[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H17F5O5S/c1-7(2)8(19)22-12(13(16,17)18,21-6-11(14,15)24)9(20)23-10(3,4)5/h24H,1,6H2,2-5H3
InChIKeyWKBGBCHZTQGORR-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.25
Rot. Bonds6

About [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate

[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 88551789) has the molecular formula C13H17F5O5S and a molecular weight of 380.33 g/mol. Its IUPAC name is [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID88551789
Molecular FormulaC13H17F5O5S
Molecular Weight380.33 g/mol
Exact Mass380.07
IUPAC Name[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H17F5O5S/c1-7(2)8(19)22-12(13(16,17)18,21-6-11(14,15)24)9(20)23-10(3,4)5/h24H,1,6H2,2-5H3
InChIKeyWKBGBCHZTQGORR-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate (CID 88551789) is [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OCC(F)(F)S)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is WKBGBCHZTQGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O5S/c1-7(2)8(19)22-12(13(16,17)18,21-6-11(14,15)24)9(20)23-10(3,4)5/h24H,1,6H2,2-5H3.
What are the key properties of [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate?
[2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 380.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88551789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).