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

C8H12O3S — CID 20768639

IUPACmethyl bicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCOS(=O)(=O)C1CC2C=CC1C2
InChIInChI=1S/C8H12O3S/c1-11-12(9,10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyYLLNZSBYUUNVJX-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.93
Rot. Bonds2

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

methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 20768639) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Namemethyl bicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID20768639
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namemethyl bicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCOS(=O)(=O)C1CC2C=CC1C2
InChIInChI=1S/C8H12O3S/c1-11-12(9,10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyYLLNZSBYUUNVJX-UHFFFAOYSA-N
XLogP0.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 20768639) is methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate is COS(=O)(=O)C1CC2C=CC1C2.
What is the InChIKey of methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is YLLNZSBYUUNVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-11-12(9,10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3.
What are the key properties of methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate?
methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 188.25 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 20768639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).