1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid

C9H14O3S — CID 87556493

IUPAC1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid
SMILESCC(C1=CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C9H14O3S/c1-6(13(10,11)12)9-5-7-2-3-8(9)4-7/h5-8H,2-4H2,1H3,(H,10,11,12)
InChIKeyYKRNCYILFNKSSG-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.62
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid

1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid (PubChem CID 87556493) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid
PubChem CID87556493
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid
SMILESCC(C1=CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C9H14O3S/c1-6(13(10,11)12)9-5-7-2-3-8(9)4-7/h5-8H,2-4H2,1H3,(H,10,11,12)
InChIKeyYKRNCYILFNKSSG-UHFFFAOYSA-N
XLogP1.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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]hept-2-enyl)ethanesulfonic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid (CID 87556493) is 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid is CC(C1=CC2CCC1C2)S(=O)(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid?
The InChIKey is YKRNCYILFNKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-6(13(10,11)12)9-5-7-2-3-8(9)4-7/h5-8H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid?
1-(2-bicyclo[2.2.1]hept-2-enyl)ethanesulfonic acid has a molecular weight of 202.27 g/mol, XLogP of 1.62, 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]hept-2-enyl)ethanesulfonic acid is sourced from PubChem (CID 87556493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).