[1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate

C8H7F5O7S — CID 23237576

IUPAC[1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)S(=O)C(F)(F)C(=O)OC
InChIInChI=1S/C8H7F5O7S/c1-18-3(14)4(20-5(15)7(9,10)11)21(17)8(12,13)6(16)19-2/h4H,1-2H3
InChIKeyVUROHVGIMQMMOD-UHFFFAOYSA-N
MW342.19 g/mol
LogP0.11
Rot. Bonds5

About [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 23237576) has the molecular formula C8H7F5O7S and a molecular weight of 342.19 g/mol. Its IUPAC name is [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID23237576
Molecular FormulaC8H7F5O7S
Molecular Weight342.19 g/mol
Exact Mass341.98
IUPAC Name[1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)S(=O)C(F)(F)C(=O)OC
InChIInChI=1S/C8H7F5O7S/c1-18-3(14)4(20-5(15)7(9,10)11)21(17)8(12,13)6(16)19-2/h4H,1-2H3
InChIKeyVUROHVGIMQMMOD-UHFFFAOYSA-N
XLogP0.11
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[1-(1,1-Difluoro-2-methoxy-2-oxoethyl)sulfanyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 21592761
[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 125486002
[(1R)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 125486005

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate (CID 23237576) is [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate is COC(=O)C(OC(=O)C(F)(F)F)S(=O)C(F)(F)C(=O)OC.
What is the InChIKey of [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is VUROHVGIMQMMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5O7S/c1-18-3(14)4(20-5(15)7(9,10)11)21(17)8(12,13)6(16)19-2/h4H,1-2H3.
What are the key properties of [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 342.19 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfinyl-2-methoxy-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 23237576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).