3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid

C6H5F9O4S — CID 139594984

IUPAC3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S/c7-3(8,1-2(16)20(17,18)19)4(9,10)5(11,12)6(13,14)15/h2,16H,1H2,(H,17,18,19)
InChIKeyFVJAERWLICOZSD-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.05
Rot. Bonds5

About 3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid

3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid (PubChem CID 139594984) 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-nonafluoro-1-hydroxyhexane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid
PubChem CID139594984
Molecular FormulaC6H5F9O4S
Molecular Weight344.15 g/mol
Exact Mass343.98
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S/c7-3(8,1-2(16)20(17,18)19)4(9,10)5(11,12)6(13,14)15/h2,16H,1H2,(H,17,18,19)
InChIKeyFVJAERWLICOZSD-UHFFFAOYSA-N
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.05
H-Bond Donors ≤ 52
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-nonafluoro-1-hydroxyhexane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid (CID 139594984) is 3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid is O=S(=O)(O)C(O)CC(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-nonafluoro-1-hydroxyhexane-1-sulfonic acid?
The InChIKey is FVJAERWLICOZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O4S/c7-3(8,1-2(16)20(17,18)19)4(9,10)5(11,12)6(13,14)15/h2,16H,1H2,(H,17,18,19).
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid?
3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexane-1-sulfonic acid has a molecular weight of 344.15 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 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-nonafluoro-1-hydroxyhexane-1-sulfonic acid is sourced from PubChem (CID 139594984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).