1,1,3-trifluoropropyl hydrogen sulfate

C3H5F3O4S — CID 174226948

IUPAC1,1,3-trifluoropropyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)CCF
InChIInChI=1S/C3H5F3O4S/c4-2-1-3(5,6)10-11(7,8)9/h1-2H2,(H,7,8,9)
InChIKeyWTSZESPIMFOIGW-UHFFFAOYSA-N
MW194.13 g/mol
LogP0.76
Rot. Bonds4

About 1,1,3-trifluoropropyl hydrogen sulfate

1,1,3-trifluoropropyl hydrogen sulfate (PubChem CID 174226948) has the molecular formula C3H5F3O4S and a molecular weight of 194.13 g/mol. Its IUPAC name is 1,1,3-trifluoropropyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,3-trifluoropropyl hydrogen sulfate
PubChem CID174226948
Molecular FormulaC3H5F3O4S
Molecular Weight194.13 g/mol
Exact Mass193.99
IUPAC Name1,1,3-trifluoropropyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)CCF
InChIInChI=1S/C3H5F3O4S/c4-2-1-3(5,6)10-11(7,8)9/h1-2H2,(H,7,8,9)
InChIKeyWTSZESPIMFOIGW-UHFFFAOYSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,3-trifluoropropyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-Trifluoropropyl hydrogen sulfate
CID 157410
1,1,2-Trifluoroethyl hydrogen sulfate
CID 91520723
2,2,3,3-Tetrafluoropropyl hydrogen sulfate
CID 12650402
2,2-Difluoroethyl hydrogen sulfate
CID 118676364
1,1,1,2,3,3-Hexafluoropropan-2-ol;sulfuric acid
CID 21328174
1,1-Difluoropropyl hydrogen sulfate
CID 87623420
1,3,3,3-Tetrafluoropropyl hydrogen sulfate
CID 87624400
1,1,3,3,3-Pentafluoropropyl hydrogen sulfate
CID 87624899
1,1-Difluoroethyl hydrogen sulfate
CID 87625148
1,1-Difluoropropyl hydrogen sulfite
CID 87625150
1,1,1,3,3,3-Hexafluoropropane;sulfuric acid
CID 89395972
1,1,2-Trifluoropropyl hydrogen sulfite
CID 90465517

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trifluoropropyl hydrogen sulfate?
The IUPAC name of 1,1,3-trifluoropropyl hydrogen sulfate (CID 174226948) is 1,1,3-trifluoropropyl hydrogen sulfate.
What is the SMILES notation for 1,1,3-trifluoropropyl hydrogen sulfate?
The canonical SMILES for 1,1,3-trifluoropropyl hydrogen sulfate is O=S(=O)(O)OC(F)(F)CCF.
What is the InChIKey of 1,1,3-trifluoropropyl hydrogen sulfate?
The InChIKey is WTSZESPIMFOIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O4S/c4-2-1-3(5,6)10-11(7,8)9/h1-2H2,(H,7,8,9).
What are the key properties of 1,1,3-trifluoropropyl hydrogen sulfate?
1,1,3-trifluoropropyl hydrogen sulfate has a molecular weight of 194.13 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trifluoropropyl hydrogen sulfate is sourced from PubChem (CID 174226948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).