3,3,4,4-tetrafluorobutyl hydrogen sulfate

C4H6F4O4S — CID 159169807

IUPAC3,3,4,4-tetrafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)F
InChIInChI=1S/C4H6F4O4S/c5-3(6)4(7,8)1-2-12-13(9,10)11/h3H,1-2H2,(H,9,10,11)
InChIKeyKLNPXHQKTLSPKL-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.10
Rot. Bonds5

About 3,3,4,4-tetrafluorobutyl hydrogen sulfate

3,3,4,4-tetrafluorobutyl hydrogen sulfate (PubChem CID 159169807) has the molecular formula C4H6F4O4S and a molecular weight of 226.15 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutyl hydrogen sulfate.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutyl hydrogen sulfate
PubChem CID159169807
Molecular FormulaC4H6F4O4S
Molecular Weight226.15 g/mol
Exact Mass225.99
IUPAC Name3,3,4,4-tetrafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)F
InChIInChI=1S/C4H6F4O4S/c5-3(6)4(7,8)1-2-12-13(9,10)11/h3H,1-2H2,(H,9,10,11)
InChIKeyKLNPXHQKTLSPKL-UHFFFAOYSA-N
XLogP1.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutyl hydrogen sulfate?
The IUPAC name of 3,3,4,4-tetrafluorobutyl hydrogen sulfate (CID 159169807) is 3,3,4,4-tetrafluorobutyl hydrogen sulfate.
What is the SMILES notation for 3,3,4,4-tetrafluorobutyl hydrogen sulfate?
The canonical SMILES for 3,3,4,4-tetrafluorobutyl hydrogen sulfate is O=S(=O)(O)OCCC(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluorobutyl hydrogen sulfate?
The InChIKey is KLNPXHQKTLSPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O4S/c5-3(6)4(7,8)1-2-12-13(9,10)11/h3H,1-2H2,(H,9,10,11).
What are the key properties of 3,3,4,4-tetrafluorobutyl hydrogen sulfate?
3,3,4,4-tetrafluorobutyl hydrogen sulfate has a molecular weight of 226.15 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutyl hydrogen sulfate is sourced from PubChem (CID 159169807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).