2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid

C10H10F6O6S — CID 87157606

IUPAC2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H10F6O6S/c11-8(23(19,20)21,9(12,13)10(14,15)16)7(18)22-6-4-2-1-3-5(6)17/h6H,1-4H2,(H,19,20,21)
InChIKeyGTRITZWYIGVCCK-UHFFFAOYSA-N
MW372.24 g/mol
LogP1.79
Rot. Bonds4

About 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid

2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid (PubChem CID 87157606) has the molecular formula C10H10F6O6S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid.

Molecular Properties

Compound Name2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid
PubChem CID87157606
Molecular FormulaC10H10F6O6S
Molecular Weight372.24 g/mol
Exact Mass372.01
IUPAC Name2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H10F6O6S/c11-8(23(19,20)21,9(12,13)10(14,15)16)7(18)22-6-4-2-1-3-5(6)17/h6H,1-4H2,(H,19,20,21)
InChIKeyGTRITZWYIGVCCK-UHFFFAOYSA-N
XLogP1.79
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid?
The IUPAC name of 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid (CID 87157606) is 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid.
What is the SMILES notation for 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid?
The canonical SMILES for 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid is O=C1CCCCC1OC(=O)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid?
The InChIKey is GTRITZWYIGVCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O6S/c11-8(23(19,20)21,9(12,13)10(14,15)16)7(18)22-6-4-2-1-3-5(6)17/h6H,1-4H2,(H,19,20,21).
What are the key properties of 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid?
2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid has a molecular weight of 372.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,4-hexafluoro-1-oxo-1-(2-oxocyclohexyl)oxybutane-2-sulfonic acid is sourced from PubChem (CID 87157606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).