bicyclo[2.2.1]hept-5-ene-2-sulfonate

C7H9O3S- — CID 154007110

IUPACbicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S(=O)([O-])C1CC2C=CC1C2
InChIInChI=1S/C7H10O3S/c8-11(9,10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,8,9,10)/p-1
InChIKeyXOGYCLATMTYTSD-UHFFFAOYSA-M
MW173.21 g/mol
LogP0.50
Rot. Bonds1

About bicyclo[2.2.1]hept-5-ene-2-sulfonate

bicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 154007110) has the molecular formula C7H9O3S- and a molecular weight of 173.21 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID154007110
Molecular FormulaC7H9O3S-
Molecular Weight173.21 g/mol
Exact Mass173.03
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S(=O)([O-])C1CC2C=CC1C2
InChIInChI=1S/C7H10O3S/c8-11(9,10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,8,9,10)/p-1
InChIKeyXOGYCLATMTYTSD-UHFFFAOYSA-M
XLogP0.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 154007110) is bicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-sulfonate is O=S(=O)([O-])C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is XOGYCLATMTYTSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O3S/c8-11(9,10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,8,9,10)/p-1.
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-sulfonate?
bicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 173.21 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 154007110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).