1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid

C11H10F8O6S — CID 89007044

IUPAC1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(C(F)(F)F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H10F8O6S/c12-9(13,11(17,18)19)8(10(14,15)16,26(22,23)24)7(21)25-6-4-2-1-3-5(6)20/h6H,1-4H2,(H,22,23,24)
InChIKeyAKCBEPKOZBXBIC-UHFFFAOYSA-N
MW422.25 g/mol
LogP2.43
Rot. Bonds4

About 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid

1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid (PubChem CID 89007044) has the molecular formula C11H10F8O6S and a molecular weight of 422.25 g/mol. Its IUPAC name is 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid
PubChem CID89007044
Molecular FormulaC11H10F8O6S
Molecular Weight422.25 g/mol
Exact Mass422.01
IUPAC Name1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(C(F)(F)F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H10F8O6S/c12-9(13,11(17,18)19)8(10(14,15)16,26(22,23)24)7(21)25-6-4-2-1-3-5(6)20/h6H,1-4H2,(H,22,23,24)
InChIKeyAKCBEPKOZBXBIC-UHFFFAOYSA-N
XLogP2.43
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 52.43
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 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid (CID 89007044) is 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid is O=C1CCCCC1OC(=O)C(C(F)(F)F)(C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid?
The InChIKey is AKCBEPKOZBXBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F8O6S/c12-9(13,11(17,18)19)8(10(14,15)16,26(22,23)24)7(21)25-6-4-2-1-3-5(6)20/h6H,1-4H2,(H,22,23,24).
What are the key properties of 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid?
1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid has a molecular weight of 422.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid is sourced from PubChem (CID 89007044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).