2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid

C14H22F2O5S — CID 166978115

IUPAC2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCCC1CC2CCCC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O5S/c1-2-10-6-9-4-3-5-11(7-9)12(10)13(17)21-8-14(15,16)22(18,19)20/h9-12H,2-8H2,1H3,(H,18,19,20)
InChIKeyYYBONMDIJYTVKC-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.86
Rot. Bonds5

About 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid

2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 166978115) has the molecular formula C14H22F2O5S and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID166978115
Molecular FormulaC14H22F2O5S
Molecular Weight340.39 g/mol
Exact Mass340.12
IUPAC Name2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCCC1CC2CCCC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O5S/c1-2-10-6-9-4-3-5-11(7-9)12(10)13(17)21-8-14(15,16)22(18,19)20/h9-12H,2-8H2,1H3,(H,18,19,20)
InChIKeyYYBONMDIJYTVKC-UHFFFAOYSA-N
XLogP2.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.86
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

2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89393189
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 89082668
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
CID 87656005
2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 149310172
2-[4-acetyl-2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488193
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 130409938
1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
CID 58571453
1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid
CID 155094495
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
CID 167388306

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid (CID 166978115) is 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid is CCC1CC2CCCC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is YYBONMDIJYTVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O5S/c1-2-10-6-9-4-3-5-11(7-9)12(10)13(17)21-8-14(15,16)22(18,19)20/h9-12H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 340.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 166978115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).