ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate

C10H16O3S — CID 141400959

IUPACethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
SMILESCCOS(=O)(=O)CC12C=CC(CC1)C2
InChIInChI=1S/C10H16O3S/c1-2-13-14(11,12)8-10-5-3-9(7-10)4-6-10/h3,5,9H,2,4,6-8H2,1H3
InChIKeyITNWQJPRNGJROS-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.71
Rot. Bonds4

About ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate

ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate (PubChem CID 141400959) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate.

Molecular Properties

Compound Nameethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
PubChem CID141400959
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
SMILESCCOS(=O)(=O)CC12C=CC(CC1)C2
InChIInChI=1S/C10H16O3S/c1-2-13-14(11,12)8-10-5-3-9(7-10)4-6-10/h3,5,9H,2,4,6-8H2,1H3
InChIKeyITNWQJPRNGJROS-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.71
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 ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
The IUPAC name of ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate (CID 141400959) is ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate.
What is the SMILES notation for ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
The canonical SMILES for ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate is CCOS(=O)(=O)CC12C=CC(CC1)C2.
What is the InChIKey of ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
The InChIKey is ITNWQJPRNGJROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-2-13-14(11,12)8-10-5-3-9(7-10)4-6-10/h3,5,9H,2,4,6-8H2,1H3.
What are the key properties of ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate?
ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate has a molecular weight of 216.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate is sourced from PubChem (CID 141400959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).