bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate

C10H18O3S — CID 174672787

IUPACbicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate
SMILESC1=CC2CCC1C2.CCOS(C)(=O)=O
InChIInChI=1S/C7H10.C3H8O3S/c1-2-7-4-3-6(1)5-7;1-3-6-7(2,4)5/h1-2,6-7H,3-5H2;3H2,1-2H3
InChIKeyWQDSSNWVVPJULZ-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.96
Rot. Bonds2

About bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate

bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate (PubChem CID 174672787) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate
PubChem CID174672787
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namebicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate
SMILESC1=CC2CCC1C2.CCOS(C)(=O)=O
InChIInChI=1S/C7H10.C3H8O3S/c1-2-7-4-3-6(1)5-7;1-3-6-7(2,4)5/h1-2,6-7H,3-5H2;3H2,1-2H3
InChIKeyWQDSSNWVVPJULZ-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.96
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 bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate (CID 174672787) is bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate is C1=CC2CCC1C2.CCOS(C)(=O)=O.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate?
The InChIKey is WQDSSNWVVPJULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C3H8O3S/c1-2-7-4-3-6(1)5-7;1-3-6-7(2,4)5/h1-2,6-7H,3-5H2;3H2,1-2H3.
What are the key properties of bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate?
bicyclo[2.2.1]hept-2-ene;ethyl methanesulfonate has a molecular weight of 218.32 g/mol, XLogP of 1.96, 2 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-2-ene;ethyl methanesulfonate is sourced from PubChem (CID 174672787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).