3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate

C6H5F9O4S — CID 162396679

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S/c7-3(8,1-2-19-20(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)
InChIKeyZMKOLQPMWYJIKZ-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.66
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate

3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate (PubChem CID 162396679) has the molecular formula C6H5F9O4S and a molecular weight of 344.15 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate
PubChem CID162396679
Molecular FormulaC6H5F9O4S
Molecular Weight344.15 g/mol
Exact Mass343.98
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S/c7-3(8,1-2-19-20(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)
InChIKeyZMKOLQPMWYJIKZ-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.66
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 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate (CID 162396679) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate is O=S(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate?
The InChIKey is ZMKOLQPMWYJIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O4S/c7-3(8,1-2-19-20(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18).
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate has a molecular weight of 344.15 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl hydrogen sulfate is sourced from PubChem (CID 162396679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).