2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid

C13H22F2O3S — CID 155471210

IUPAC2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(C(F)(F)CS(=O)(=O)O)C2
InChIInChI=1S/C13H22F2O3S/c1-9-3-10-5-11(4-9)7-12(2,6-10)13(14,15)8-19(16,17)18/h9-11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyCKAUZOWHKQCSKP-UHFFFAOYSA-N
MW296.38 g/mol
LogP3.36
Rot. Bonds3

About 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid

2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid (PubChem CID 155471210) has the molecular formula C13H22F2O3S and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
PubChem CID155471210
Molecular FormulaC13H22F2O3S
Molecular Weight296.38 g/mol
Exact Mass296.13
IUPAC Name2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(C(F)(F)CS(=O)(=O)O)C2
InChIInChI=1S/C13H22F2O3S/c1-9-3-10-5-11(4-9)7-12(2,6-10)13(14,15)8-19(16,17)18/h9-11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyCKAUZOWHKQCSKP-UHFFFAOYSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxypropane-1-sulfonic acid
CID 139523499
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
CID 134285788
2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid
CID 134285796
2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
CID 123299076
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134383328
[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate
CID 129106203
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylmethanamine
CID 142169685
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-oxobutanamide
CID 135280886

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid?
The IUPAC name of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid (CID 155471210) is 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid?
The canonical SMILES for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid is CC1CC2CC(C1)CC(C)(C(F)(F)CS(=O)(=O)O)C2.
What is the InChIKey of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid?
The InChIKey is CKAUZOWHKQCSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O3S/c1-9-3-10-5-11(4-9)7-12(2,6-10)13(14,15)8-19(16,17)18/h9-11H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid?
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid has a molecular weight of 296.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid is sourced from PubChem (CID 155471210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).