2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate

C4H3F7O4S — CID 86080368

IUPAC2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O4S/c5-2(6,1-15-16(12,13)14)3(7,8)4(9,10)11/h1H2,(H,12,13,14)
InChIKeyQUPGNKOINXOYAT-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.64
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate

2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate (PubChem CID 86080368) has the molecular formula C4H3F7O4S and a molecular weight of 280.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate
PubChem CID86080368
Molecular FormulaC4H3F7O4S
Molecular Weight280.12 g/mol
Exact Mass279.96
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O4S/c5-2(6,1-15-16(12,13)14)3(7,8)4(9,10)11/h1H2,(H,12,13,14)
InChIKeyQUPGNKOINXOYAT-UHFFFAOYSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.64
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 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate (CID 86080368) is 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate is O=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate?
The InChIKey is QUPGNKOINXOYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O4S/c5-2(6,1-15-16(12,13)14)3(7,8)4(9,10)11/h1H2,(H,12,13,14).
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate?
2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate has a molecular weight of 280.12 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl hydrogen sulfate is sourced from PubChem (CID 86080368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).