bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid

C7H6O3S — CID 174267331

IUPACbicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid
SMILESO=S(=O)(O)C1=C2C=CC(=C1)C2
InChIInChI=1S/C7H6O3S/c8-11(9,10)7-4-5-1-2-6(7)3-5/h1-2,4H,3H2,(H,8,9,10)
InChIKeyIZSYKDXDMRUUNZ-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.03
Rot. Bonds1

About bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid

bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid (PubChem CID 174267331) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid
PubChem CID174267331
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Namebicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid
SMILESO=S(=O)(O)C1=C2C=CC(=C1)C2
InChIInChI=1S/C7H6O3S/c8-11(9,10)7-4-5-1-2-6(7)3-5/h1-2,4H,3H2,(H,8,9,10)
InChIKeyIZSYKDXDMRUUNZ-UHFFFAOYSA-N
XLogP1.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.03
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 bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid?
The IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid (CID 174267331) is bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid.
What is the SMILES notation for bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid?
The canonical SMILES for bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid is O=S(=O)(O)C1=C2C=CC(=C1)C2.
What is the InChIKey of bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid?
The InChIKey is IZSYKDXDMRUUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c8-11(9,10)7-4-5-1-2-6(7)3-5/h1-2,4H,3H2,(H,8,9,10).
What are the key properties of bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid?
bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid has a molecular weight of 170.19 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-1,3,5-triene-2-sulfonic acid is sourced from PubChem (CID 174267331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).