[3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C9H6F8O4S — CID 89082932

IUPAC[3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C(=O)OCC(F)(F)S)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F8O4S/c1-3(8(12,13)14)5(18)21-4(9(15,16)17)6(19)20-2-7(10,11)22/h4,22H,1-2H2
InChIKeyJADLBSLRSBSXHP-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.64
Rot. Bonds5

About [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 89082932) has the molecular formula C9H6F8O4S and a molecular weight of 362.19 g/mol. Its IUPAC name is [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID89082932
Molecular FormulaC9H6F8O4S
Molecular Weight362.19 g/mol
Exact Mass361.99
IUPAC Name[3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C(=O)OCC(F)(F)S)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F8O4S/c1-3(8(12,13)14)5(18)21-4(9(15,16)17)6(19)20-2-7(10,11)22/h4,22H,1-2H2
InChIKeyJADLBSLRSBSXHP-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 134465608
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
heptan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 140569467
1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
CID 163561958
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
CID 23593436
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 89082932) is [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C(=O)OCC(F)(F)S)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is JADLBSLRSBSXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F8O4S/c1-3(8(12,13)14)5(18)21-4(9(15,16)17)6(19)20-2-7(10,11)22/h4,22H,1-2H2.
What are the key properties of [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 362.19 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoro-2-sulfanylethoxy)-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 89082932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).