1,2,2-trifluoroethyl hydrogen sulfate

C2H3F3O4S — CID 23283868

IUPAC1,2,2-trifluoroethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)C(F)F
InChIInChI=1S/C2H3F3O4S/c3-1(4)2(5)9-10(6,7)8/h1-2H,(H,6,7,8)
InChIKeyKPDKGQRLFQANOO-UHFFFAOYSA-N
MW180.10 g/mol
LogP0.37
Rot. Bonds3

About 1,2,2-trifluoroethyl hydrogen sulfate

1,2,2-trifluoroethyl hydrogen sulfate (PubChem CID 23283868) has the molecular formula C2H3F3O4S and a molecular weight of 180.10 g/mol. Its IUPAC name is 1,2,2-trifluoroethyl hydrogen sulfate.

Molecular Properties

Compound Name1,2,2-trifluoroethyl hydrogen sulfate
PubChem CID23283868
Molecular FormulaC2H3F3O4S
Molecular Weight180.10 g/mol
Exact Mass179.97
IUPAC Name1,2,2-trifluoroethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)C(F)F
InChIInChI=1S/C2H3F3O4S/c3-1(4)2(5)9-10(6,7)8/h1-2H,(H,6,7,8)
InChIKeyKPDKGQRLFQANOO-UHFFFAOYSA-N
XLogP0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
2,3-disulfooxybutanedioic acid
CID 138674828
1,2,2-trichloroethyl hydrogen sulfate
CID 174968956
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
CID 159180001
CID 159180001
lanthanum;sulfurofluoridic acid
CID 173300480
copper;difluoromethanesulfonic acid
CID 174361368
chloro hydrogen sulfate;iron
CID 173330571
fluoro hydrogen sulfate;zinc
CID 173138204
sodium;sulfooxy hydrogen sulfate;hydroxide
CID 159457891

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoroethyl hydrogen sulfate?
The IUPAC name of 1,2,2-trifluoroethyl hydrogen sulfate (CID 23283868) is 1,2,2-trifluoroethyl hydrogen sulfate.
What is the SMILES notation for 1,2,2-trifluoroethyl hydrogen sulfate?
The canonical SMILES for 1,2,2-trifluoroethyl hydrogen sulfate is O=S(=O)(O)OC(F)C(F)F.
What is the InChIKey of 1,2,2-trifluoroethyl hydrogen sulfate?
The InChIKey is KPDKGQRLFQANOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O4S/c3-1(4)2(5)9-10(6,7)8/h1-2H,(H,6,7,8).
What are the key properties of 1,2,2-trifluoroethyl hydrogen sulfate?
1,2,2-trifluoroethyl hydrogen sulfate has a molecular weight of 180.10 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoroethyl hydrogen sulfate is sourced from PubChem (CID 23283868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).