2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate

C11H18O4S — CID 172611485

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCC1CC2C=CC1C2
InChIInChI=1S/C11H18O4S/c1-16(12,13)15-5-4-14-8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,4-8H2,1H3
InChIKeyUXWYACMDMRWKHD-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.19
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate

2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate (PubChem CID 172611485) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate
PubChem CID172611485
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCC1CC2C=CC1C2
InChIInChI=1S/C11H18O4S/c1-16(12,13)15-5-4-14-8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,4-8H2,1H3
InChIKeyUXWYACMDMRWKHD-UHFFFAOYSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate (CID 172611485) is 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate is CS(=O)(=O)OCCOCC1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate?
The InChIKey is UXWYACMDMRWKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-16(12,13)15-5-4-14-8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,4-8H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate?
2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate has a molecular weight of 246.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethyl methanesulfonate is sourced from PubChem (CID 172611485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).