7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate

C7H10O4S — CID 22618975

IUPAC7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CC2C=CC1O2
InChIInChI=1S/C7H10O4S/c1-12(8,9)11-7-4-5-2-3-6(7)10-5/h2-3,5-7H,4H2,1H3
InChIKeyJIXBKAVEJAXRMM-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.06
Rot. Bonds2

About 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate

7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate (PubChem CID 22618975) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate
PubChem CID22618975
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CC2C=CC1O2
InChIInChI=1S/C7H10O4S/c1-12(8,9)11-7-4-5-2-3-6(7)10-5/h2-3,5-7H,4H2,1H3
InChIKeyJIXBKAVEJAXRMM-UHFFFAOYSA-N
XLogP0.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate?
The IUPAC name of 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate (CID 22618975) is 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate?
The canonical SMILES for 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate is CS(=O)(=O)OC1CC2C=CC1O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate?
The InChIKey is JIXBKAVEJAXRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-12(8,9)11-7-4-5-2-3-6(7)10-5/h2-3,5-7H,4H2,1H3.
What are the key properties of 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate?
7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate has a molecular weight of 190.22 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hept-5-en-2-yl methanesulfonate is sourced from PubChem (CID 22618975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).