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

C12H20O3S — CID 87318877

IUPAC1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid
SMILESCCCCC(C1=CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C12H20O3S/c1-2-3-4-12(16(13,14)15)11-8-9-5-6-10(11)7-9/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyWRQWMOUDIIXPBQ-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.79
Rot. Bonds5

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

1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid (PubChem CID 87318877) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid
PubChem CID87318877
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid
SMILESCCCCC(C1=CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C12H20O3S/c1-2-3-4-12(16(13,14)15)11-8-9-5-6-10(11)7-9/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyWRQWMOUDIIXPBQ-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.79
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)pentane-1-sulfonic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid (CID 87318877) is 1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid is CCCCC(C1=CC2CCC1C2)S(=O)(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid?
The InChIKey is WRQWMOUDIIXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-2-3-4-12(16(13,14)15)11-8-9-5-6-10(11)7-9/h8-10,12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid?
1-(2-bicyclo[2.2.1]hept-2-enyl)pentane-1-sulfonic acid has a molecular weight of 244.36 g/mol, XLogP of 2.79, 5 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)pentane-1-sulfonic acid is sourced from PubChem (CID 87318877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).