1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate

C6H5F9O4S — CID 87764836

IUPAC1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C6H5F9O4S/c7-1(3(9)10)2(8)5(12,13)6(14,15)4(11)19-20(16,17)18/h1-4H,(H,16,17,18)
InChIKeyGDYIXVJMMHSVAD-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.31
Rot. Bonds7

About 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate

1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate (PubChem CID 87764836) has the molecular formula C6H5F9O4S and a molecular weight of 344.15 g/mol. Its IUPAC name is 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate.

Molecular Properties

Compound Name1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate
PubChem CID87764836
Molecular FormulaC6H5F9O4S
Molecular Weight344.15 g/mol
Exact Mass343.98
IUPAC Name1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C6H5F9O4S/c7-1(3(9)10)2(8)5(12,13)6(14,15)4(11)19-20(16,17)18/h1-4H,(H,16,17,18)
InChIKeyGDYIXVJMMHSVAD-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.31
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 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate?
The IUPAC name of 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate (CID 87764836) is 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate.
What is the SMILES notation for 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate?
The canonical SMILES for 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate is O=S(=O)(O)OC(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate?
The InChIKey is GDYIXVJMMHSVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O4S/c7-1(3(9)10)2(8)5(12,13)6(14,15)4(11)19-20(16,17)18/h1-4H,(H,16,17,18).
What are the key properties of 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate?
1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate has a molecular weight of 344.15 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,5,6,6-nonafluorohexyl hydrogen sulfate is sourced from PubChem (CID 87764836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).