1,1,3,3,3-pentafluoropropyl hydrogen sulfate

C3H3F5O4S — CID 87624899

IUPAC1,1,3,3,3-pentafluoropropyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)CC(F)(F)F
InChIInChI=1S/C3H3F5O4S/c4-2(5,6)1-3(7,8)12-13(9,10)11/h1H2,(H,9,10,11)
InChIKeyGRUZVWHVFKZEPP-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.35
Rot. Bonds3

About 1,1,3,3,3-pentafluoropropyl hydrogen sulfate

1,1,3,3,3-pentafluoropropyl hydrogen sulfate (PubChem CID 87624899) has the molecular formula C3H3F5O4S and a molecular weight of 230.11 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoropropyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoropropyl hydrogen sulfate
PubChem CID87624899
Molecular FormulaC3H3F5O4S
Molecular Weight230.11 g/mol
Exact Mass229.97
IUPAC Name1,1,3,3,3-pentafluoropropyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)CC(F)(F)F
InChIInChI=1S/C3H3F5O4S/c4-2(5,6)1-3(7,8)12-13(9,10)11/h1H2,(H,9,10,11)
InChIKeyGRUZVWHVFKZEPP-UHFFFAOYSA-N
XLogP1.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.35
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

1,1,2-Trifluoroethyl hydrogen sulfate
CID 91520723
2,2,3,3-Tetrafluoropropyl hydrogen sulfate
CID 12650402
1,1,1,2,3,3-Hexafluoropropan-2-ol;sulfuric acid
CID 21328174
Pentafluoroethyl hydrogen sulfate
CID 22673152
Fluoro 1,1,3,3,3-pentafluoropropyl sulfate
CID 87505849
1,1-Difluoropropyl hydrogen sulfate
CID 87623420
Perfluoropropyl hydrogen sulfate
CID 87623535
1,1,3,3,3-Pentafluoropropyl hydrogen sulfite
CID 87623811
1,3,3,3-Tetrafluoropropyl hydrogen sulfate
CID 87624400
1,1,2,2,3,3,4-Heptafluorobutyl hydrogen sulfate
CID 87842149
1,1,1,3,3,3-Hexafluoropropane;sulfuric acid
CID 89395972
2,2,3,3,3-Pentafluoropropyl hydrogen sulfate
CID 118676400

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoropropyl hydrogen sulfate?
The IUPAC name of 1,1,3,3,3-pentafluoropropyl hydrogen sulfate (CID 87624899) is 1,1,3,3,3-pentafluoropropyl hydrogen sulfate.
What is the SMILES notation for 1,1,3,3,3-pentafluoropropyl hydrogen sulfate?
The canonical SMILES for 1,1,3,3,3-pentafluoropropyl hydrogen sulfate is O=S(=O)(O)OC(F)(F)CC(F)(F)F.
What is the InChIKey of 1,1,3,3,3-pentafluoropropyl hydrogen sulfate?
The InChIKey is GRUZVWHVFKZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O4S/c4-2(5,6)1-3(7,8)12-13(9,10)11/h1H2,(H,9,10,11).
What are the key properties of 1,1,3,3,3-pentafluoropropyl hydrogen sulfate?
1,1,3,3,3-pentafluoropropyl hydrogen sulfate has a molecular weight of 230.11 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoropropyl hydrogen sulfate is sourced from PubChem (CID 87624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).