1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid

C9H10F4O6S — CID 87157574

IUPAC1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C9H10F4O6S/c10-8(9(11,12)13,20(16,17)18)7(15)19-6-4-2-1-3-5(6)14/h6H,1-4H2,(H,16,17,18)
InChIKeyGGFWUKLYRBIPNE-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.16
Rot. Bonds3

About 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid

1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid (PubChem CID 87157574) has the molecular formula C9H10F4O6S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid
PubChem CID87157574
Molecular FormulaC9H10F4O6S
Molecular Weight322.23 g/mol
Exact Mass322.01
IUPAC Name1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid
SMILESO=C1CCCCC1OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C9H10F4O6S/c10-8(9(11,12)13,20(16,17)18)7(15)19-6-4-2-1-3-5(6)14/h6H,1-4H2,(H,16,17,18)
InChIKeyGGFWUKLYRBIPNE-UHFFFAOYSA-N
XLogP1.16
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.16
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 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid (CID 87157574) is 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid is O=C1CCCCC1OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid?
The InChIKey is GGFWUKLYRBIPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O6S/c10-8(9(11,12)13,20(16,17)18)7(15)19-6-4-2-1-3-5(6)14/h6H,1-4H2,(H,16,17,18).
What are the key properties of 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid has a molecular weight of 322.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3-oxo-3-(2-oxocyclohexyl)oxypropane-2-sulfonic acid is sourced from PubChem (CID 87157574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).