1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid

C10H10F6O6S — CID 87157586

IUPAC1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H10F6O6S/c11-9(12,13)8(10(14,15)16,23(19,20)21)7(18)22-6-4-2-1-3-5(6)17/h6H,1-4H2,(H,19,20,21)
InChIKeyJTDKZZZFXUGBDS-UHFFFAOYSA-N
MW372.24 g/mol
LogP1.79
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid (PubChem CID 87157586) has the molecular formula C10H10F6O6S and a molecular weight of 372.24 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid
PubChem CID87157586
Molecular FormulaC10H10F6O6S
Molecular Weight372.24 g/mol
Exact Mass372.01
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H10F6O6S/c11-9(12,13)8(10(14,15)16,23(19,20)21)7(18)22-6-4-2-1-3-5(6)17/h6H,1-4H2,(H,19,20,21)
InChIKeyJTDKZZZFXUGBDS-UHFFFAOYSA-N
XLogP1.79
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid (CID 87157586) is 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid is O=C1CCCCC1OC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid?
The InChIKey is JTDKZZZFXUGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O6S/c11-9(12,13)8(10(14,15)16,23(19,20)21)7(18)22-6-4-2-1-3-5(6)17/h6H,1-4H2,(H,19,20,21).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid has a molecular weight of 372.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(2-oxocyclohexyl)oxycarbonylpropane-2-sulfonic acid is sourced from PubChem (CID 87157586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).