2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid

C12H20F2O5S — CID 129070762

IUPAC2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCCCCCC1
InChIInChI=1S/C12H20F2O5S/c13-12(14,20(16,17)18)9-19-11(15)10-7-5-3-1-2-4-6-8-10/h10H,1-9H2,(H,16,17,18)
InChIKeyPWHXUTNGDZTWGD-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.76
Rot. Bonds4

About 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid

2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 129070762) has the molecular formula C12H20F2O5S and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID129070762
Molecular FormulaC12H20F2O5S
Molecular Weight314.35 g/mol
Exact Mass314.10
IUPAC Name2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCCCCCC1
InChIInChI=1S/C12H20F2O5S/c13-12(14,20(16,17)18)9-19-11(15)10-7-5-3-1-2-4-6-8-10/h10H,1-9H2,(H,16,17,18)
InChIKeyPWHXUTNGDZTWGD-UHFFFAOYSA-N
XLogP2.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
CID 58571453
sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
CID 158747778
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
2-[2-(cyclooctanecarbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488149
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732

Frequently Asked Questions

What is the IUPAC name of 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid (CID 129070762) is 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCCCCC1.
What is the InChIKey of 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is PWHXUTNGDZTWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O5S/c13-12(14,20(16,17)18)9-19-11(15)10-7-5-3-1-2-4-6-8-10/h10H,1-9H2,(H,16,17,18).
What are the key properties of 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 314.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 129070762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).