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

C10H16O3S — CID 87071523

IUPAC1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid
SMILESCCC(C1=CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-2-10(14(11,12)13)9-6-7-3-4-8(9)5-7/h6-8,10H,2-5H2,1H3,(H,11,12,13)
InChIKeyDTZOKBOQOXIVCP-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.01
Rot. Bonds3

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

1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid (PubChem CID 87071523) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid
PubChem CID87071523
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid
SMILESCCC(C1=CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C10H16O3S/c1-2-10(14(11,12)13)9-6-7-3-4-8(9)5-7/h6-8,10H,2-5H2,1H3,(H,11,12,13)
InChIKeyDTZOKBOQOXIVCP-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.01
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)propane-1-sulfonic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid (CID 87071523) is 1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid is CCC(C1=CC2CCC1C2)S(=O)(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid?
The InChIKey is DTZOKBOQOXIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-2-10(14(11,12)13)9-6-7-3-4-8(9)5-7/h6-8,10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid?
1-(2-bicyclo[2.2.1]hept-2-enyl)propane-1-sulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 2.01, 3 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)propane-1-sulfonic acid is sourced from PubChem (CID 87071523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).