2,2,2-trifluoroethoxymethyl hydrogen sulfate

C3H5F3O5S — CID 118676469

IUPAC2,2,2-trifluoroethoxymethyl hydrogen sulfate
SMILESO=S(=O)(O)OCOCC(F)(F)F
InChIInChI=1S/C3H5F3O5S/c4-3(5,6)1-10-2-11-12(7,8)9/h1-2H2,(H,7,8,9)
InChIKeyVDBKXKYPFUDANP-UHFFFAOYSA-N
MW210.13 g/mol
LogP0.34
Rot. Bonds4

About 2,2,2-trifluoroethoxymethyl hydrogen sulfate

2,2,2-trifluoroethoxymethyl hydrogen sulfate (PubChem CID 118676469) has the molecular formula C3H5F3O5S and a molecular weight of 210.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethyl hydrogen sulfate
PubChem CID118676469
Molecular FormulaC3H5F3O5S
Molecular Weight210.13 g/mol
Exact Mass209.98
IUPAC Name2,2,2-trifluoroethoxymethyl hydrogen sulfate
SMILESO=S(=O)(O)OCOCC(F)(F)F
InChIInChI=1S/C3H5F3O5S/c4-3(5,6)1-10-2-11-12(7,8)9/h1-2H2,(H,7,8,9)
InChIKeyVDBKXKYPFUDANP-UHFFFAOYSA-N
XLogP0.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethoxymethyl hydrogen sulfate
CID 87959816
[2-[[3-[2-(hydroxysulfamoyloxymethyl)-2-methyl-3-(2,2,2-trifluoroethoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] hydrogen sulfate
CID 87850882
2,2,2-trifluoroethoxymethyl hypoiodite
CID 156529351
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
2,2,2-trifluoroethyl trifluoromethyl sulfate
CID 21270370
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
2,2,2-trifluoroethyl 2-sulfooxypropanoate
CID 118687555
[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate
CID 102271263
sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 22760250
[ethyl(2,2,2-trifluoroethyl)amino] hydrogen sulfate
CID 131724719
2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 21097608

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethyl hydrogen sulfate?
The IUPAC name of 2,2,2-trifluoroethoxymethyl hydrogen sulfate (CID 118676469) is 2,2,2-trifluoroethoxymethyl hydrogen sulfate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethyl hydrogen sulfate?
The canonical SMILES for 2,2,2-trifluoroethoxymethyl hydrogen sulfate is O=S(=O)(O)OCOCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxymethyl hydrogen sulfate?
The InChIKey is VDBKXKYPFUDANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O5S/c4-3(5,6)1-10-2-11-12(7,8)9/h1-2H2,(H,7,8,9).
What are the key properties of 2,2,2-trifluoroethoxymethyl hydrogen sulfate?
2,2,2-trifluoroethoxymethyl hydrogen sulfate has a molecular weight of 210.13 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethyl hydrogen sulfate is sourced from PubChem (CID 118676469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).