2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid

C14H22F2O5S — CID 139523499

IUPAC2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid
SMILESCC1CC2CC(C1)CC(C(=O)OCC(F)(F)CS(=O)(=O)O)C2
InChIInChI=1S/C14H22F2O5S/c1-9-2-10-4-11(3-9)6-12(5-10)13(17)21-7-14(15,16)8-22(18,19)20/h9-12H,2-8H2,1H3,(H,18,19,20)
InChIKeyKNMGWLSFNJGROP-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.52
Rot. Bonds5

About 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid

2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 139523499) has the molecular formula C14H22F2O5S and a molecular weight of 340.39 g/mol. Its IUPAC name is 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid
PubChem CID139523499
Molecular FormulaC14H22F2O5S
Molecular Weight340.39 g/mol
Exact Mass340.12
IUPAC Name2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid
SMILESCC1CC2CC(C1)CC(C(=O)OCC(F)(F)CS(=O)(=O)O)C2
InChIInChI=1S/C14H22F2O5S/c1-9-2-10-4-11(3-9)6-12(5-10)13(17)21-7-14(15,16)8-22(18,19)20/h9-12H,2-8H2,1H3,(H,18,19,20)
InChIKeyKNMGWLSFNJGROP-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
CID 155471210
1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid
CID 155094495
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 134379926
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid
CID 146387687
2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 157090699
2-acetyloxyethanesulfonate;adamantane
CID 90789573
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid (CID 139523499) is 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid is CC1CC2CC(C1)CC(C(=O)OCC(F)(F)CS(=O)(=O)O)C2.
What is the InChIKey of 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is KNMGWLSFNJGROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O5S/c1-9-2-10-4-11(3-9)6-12(5-10)13(17)21-7-14(15,16)8-22(18,19)20/h9-12H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid?
2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 340.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 139523499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).