2,2,2-trifluoroethyl hydrogen sulfate

C2H3F3O4S — CID 54093656

IUPAC2,2,2-trifluoroethyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)F
InChIInChI=1S/C2H3F3O4S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H,6,7,8)
InChIKeyMVPGMOABOAWGHM-UHFFFAOYSA-N
MW180.10 g/mol
LogP0.37
Rot. Bonds2

About 2,2,2-trifluoroethyl hydrogen sulfate

2,2,2-trifluoroethyl hydrogen sulfate (PubChem CID 54093656) has the molecular formula C2H3F3O4S and a molecular weight of 180.10 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl hydrogen sulfate
PubChem CID54093656
Molecular FormulaC2H3F3O4S
Molecular Weight180.10 g/mol
Exact Mass179.97
IUPAC Name2,2,2-trifluoroethyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)F
InChIInChI=1S/C2H3F3O4S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H,6,7,8)
InChIKeyMVPGMOABOAWGHM-UHFFFAOYSA-N
XLogP0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.10
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl hydrogen sulfate?
The IUPAC name of 2,2,2-trifluoroethyl hydrogen sulfate (CID 54093656) is 2,2,2-trifluoroethyl hydrogen sulfate.
What is the SMILES notation for 2,2,2-trifluoroethyl hydrogen sulfate?
The canonical SMILES for 2,2,2-trifluoroethyl hydrogen sulfate is O=S(=O)(O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl hydrogen sulfate?
The InChIKey is MVPGMOABOAWGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O4S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H,6,7,8).
What are the key properties of 2,2,2-trifluoroethyl hydrogen sulfate?
2,2,2-trifluoroethyl hydrogen sulfate has a molecular weight of 180.10 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl hydrogen sulfate is sourced from PubChem (CID 54093656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).