1,1,3,3-tetrafluorobutyl hydrogen sulfate

C4H6F4O4S — CID 139596556

IUPAC1,1,3,3-tetrafluorobutyl hydrogen sulfate
SMILESCC(F)(F)CC(F)(F)OS(=O)(=O)O
InChIInChI=1S/C4H6F4O4S/c1-3(5,6)2-4(7,8)12-13(9,10)11/h2H2,1H3,(H,9,10,11)
InChIKeyPDQFNVCLLWEJNN-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.44
Rot. Bonds4

About 1,1,3,3-tetrafluorobutyl hydrogen sulfate

1,1,3,3-tetrafluorobutyl hydrogen sulfate (PubChem CID 139596556) has the molecular formula C4H6F4O4S and a molecular weight of 226.15 g/mol. Its IUPAC name is 1,1,3,3-tetrafluorobutyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,3,3-tetrafluorobutyl hydrogen sulfate
PubChem CID139596556
Molecular FormulaC4H6F4O4S
Molecular Weight226.15 g/mol
Exact Mass225.99
IUPAC Name1,1,3,3-tetrafluorobutyl hydrogen sulfate
SMILESCC(F)(F)CC(F)(F)OS(=O)(=O)O
InChIInChI=1S/C4H6F4O4S/c1-3(5,6)2-4(7,8)12-13(9,10)11/h2H2,1H3,(H,9,10,11)
InChIKeyPDQFNVCLLWEJNN-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.44
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 1,1,3,3-tetrafluorobutyl hydrogen sulfate?
The IUPAC name of 1,1,3,3-tetrafluorobutyl hydrogen sulfate (CID 139596556) is 1,1,3,3-tetrafluorobutyl hydrogen sulfate.
What is the SMILES notation for 1,1,3,3-tetrafluorobutyl hydrogen sulfate?
The canonical SMILES for 1,1,3,3-tetrafluorobutyl hydrogen sulfate is CC(F)(F)CC(F)(F)OS(=O)(=O)O.
What is the InChIKey of 1,1,3,3-tetrafluorobutyl hydrogen sulfate?
The InChIKey is PDQFNVCLLWEJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O4S/c1-3(5,6)2-4(7,8)12-13(9,10)11/h2H2,1H3,(H,9,10,11).
What are the key properties of 1,1,3,3-tetrafluorobutyl hydrogen sulfate?
1,1,3,3-tetrafluorobutyl hydrogen sulfate has a molecular weight of 226.15 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrafluorobutyl hydrogen sulfate is sourced from PubChem (CID 139596556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).