2,2,4,4-tetrafluorobutyl hydrogen sulfate

C4H6F4O4S — CID 139595568

IUPAC2,2,4,4-tetrafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)CC(F)F
InChIInChI=1S/C4H6F4O4S/c5-3(6)1-4(7,8)2-12-13(9,10)11/h3H,1-2H2,(H,9,10,11)
InChIKeyJHRQSXIEKLLCPZ-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.10
Rot. Bonds5

About 2,2,4,4-tetrafluorobutyl hydrogen sulfate

2,2,4,4-tetrafluorobutyl hydrogen sulfate (PubChem CID 139595568) has the molecular formula C4H6F4O4S and a molecular weight of 226.15 g/mol. Its IUPAC name is 2,2,4,4-tetrafluorobutyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,4,4-tetrafluorobutyl hydrogen sulfate
PubChem CID139595568
Molecular FormulaC4H6F4O4S
Molecular Weight226.15 g/mol
Exact Mass225.99
IUPAC Name2,2,4,4-tetrafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)CC(F)F
InChIInChI=1S/C4H6F4O4S/c5-3(6)1-4(7,8)2-12-13(9,10)11/h3H,1-2H2,(H,9,10,11)
InChIKeyJHRQSXIEKLLCPZ-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetrafluorobutyl hydrogen sulfate?
The IUPAC name of 2,2,4,4-tetrafluorobutyl hydrogen sulfate (CID 139595568) is 2,2,4,4-tetrafluorobutyl hydrogen sulfate.
What is the SMILES notation for 2,2,4,4-tetrafluorobutyl hydrogen sulfate?
The canonical SMILES for 2,2,4,4-tetrafluorobutyl hydrogen sulfate is O=S(=O)(O)OCC(F)(F)CC(F)F.
What is the InChIKey of 2,2,4,4-tetrafluorobutyl hydrogen sulfate?
The InChIKey is JHRQSXIEKLLCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O4S/c5-3(6)1-4(7,8)2-12-13(9,10)11/h3H,1-2H2,(H,9,10,11).
What are the key properties of 2,2,4,4-tetrafluorobutyl hydrogen sulfate?
2,2,4,4-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 2,2,4,4-tetrafluorobutyl hydrogen sulfate is sourced from PubChem (CID 139595568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).