1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid

C12H18F2O5S — CID 87141696

IUPAC1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O5S/c1-10(2)7-4-5-11(3,6-7)8(10)19-9(15)12(13,14)20(16,17)18/h7-8H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyBRFNEZSPDJUBRX-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.22
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid (PubChem CID 87141696) has the molecular formula C12H18F2O5S and a molecular weight of 312.33 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid
PubChem CID87141696
Molecular FormulaC12H18F2O5S
Molecular Weight312.33 g/mol
Exact Mass312.08
IUPAC Name1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O5S/c1-10(2)7-4-5-11(3,6-7)8(10)19-9(15)12(13,14)20(16,17)18/h7-8H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyBRFNEZSPDJUBRX-UHFFFAOYSA-N
XLogP2.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid (CID 87141696) is 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid is CC12CCC(C1)C(C)(C)C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid?
The InChIKey is BRFNEZSPDJUBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O5S/c1-10(2)7-4-5-11(3,6-7)8(10)19-9(15)12(13,14)20(16,17)18/h7-8H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid has a molecular weight of 312.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanesulfonic acid is sourced from PubChem (CID 87141696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).