2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid

C11H18F2O3S — CID 59660383

IUPAC2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid
SMILESCC1(C)C2CCC1C(CC(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C11H18F2O3S/c1-10(2)8-3-4-9(10)7(5-8)6-11(12,13)17(14,15)16/h7-9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyJBYCUPXWTIRXLS-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.93
Rot. Bonds3

About 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid

2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid (PubChem CID 59660383) has the molecular formula C11H18F2O3S and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid
PubChem CID59660383
Molecular FormulaC11H18F2O3S
Molecular Weight268.32 g/mol
Exact Mass268.09
IUPAC Name2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid
SMILESCC1(C)C2CCC1C(CC(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C11H18F2O3S/c1-10(2)8-3-4-9(10)7(5-8)6-11(12,13)17(14,15)16/h7-9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyJBYCUPXWTIRXLS-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid (CID 59660383) is 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid is CC1(C)C2CCC1C(CC(F)(F)S(=O)(=O)O)C2.
What is the InChIKey of 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid?
The InChIKey is JBYCUPXWTIRXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O3S/c1-10(2)8-3-4-9(10)7(5-8)6-11(12,13)17(14,15)16/h7-9H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid?
2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid has a molecular weight of 268.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 59660383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).