1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid

C9H15FO3S — CID 123733478

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
SMILESCC(F)(C1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C9H15FO3S/c1-9(10,14(11,12)13)8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H,11,12,13)
InChIKeyVJAMIPDSGITXBF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.00
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid

1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid (PubChem CID 123733478) has the molecular formula C9H15FO3S and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
PubChem CID123733478
Molecular FormulaC9H15FO3S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
SMILESCC(F)(C1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C9H15FO3S/c1-9(10,14(11,12)13)8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H,11,12,13)
InChIKeyVJAMIPDSGITXBF-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.00
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 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid (CID 123733478) is 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid is CC(F)(C1CC2CCC1C2)S(=O)(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid?
The InChIKey is VJAMIPDSGITXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3S/c1-9(10,14(11,12)13)8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid?
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid has a molecular weight of 222.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid is sourced from PubChem (CID 123733478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).