2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid

C13H22F2O3S — CID 123299076

IUPAC2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
SMILESCC1CC(C)CC2(CC(F)(F)S(=O)(=O)O)CC(C1)C2
InChIInChI=1S/C13H22F2O3S/c1-9-3-10(2)5-12(6-11(4-9)7-12)8-13(14,15)19(16,17)18/h9-11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyDPUNUBBRFZHJLH-UHFFFAOYSA-N
MW296.38 g/mol
LogP3.71
Rot. Bonds3

About 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid

2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid (PubChem CID 123299076) has the molecular formula C13H22F2O3S and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
PubChem CID123299076
Molecular FormulaC13H22F2O3S
Molecular Weight296.38 g/mol
Exact Mass296.13
IUPAC Name2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
SMILESCC1CC(C)CC2(CC(F)(F)S(=O)(=O)O)CC(C1)C2
InChIInChI=1S/C13H22F2O3S/c1-9-3-10(2)5-12(6-11(4-9)7-12)8-13(14,15)19(16,17)18/h9-11H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyDPUNUBBRFZHJLH-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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

1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
CID 88917244
1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
CID 147136377
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
CID 155471210
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-N-methylacetamide
CID 166540472
3,5-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol
CID 64737726
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
CID 123877041
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid
CID 59524676
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid (CID 123299076) is 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid is CC1CC(C)CC2(CC(F)(F)S(=O)(=O)O)CC(C1)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid?
The InChIKey is DPUNUBBRFZHJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O3S/c1-9-3-10(2)5-12(6-11(4-9)7-12)8-13(14,15)19(16,17)18/h9-11H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid?
2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid has a molecular weight of 296.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 123299076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).