2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane

C7H12O3S — CID 23539965

IUPAC2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)C1CC2CCC1O2
InChIInChI=1S/C7H12O3S/c1-11(8,9)7-4-5-2-3-6(7)10-5/h5-7H,2-4H2,1H3
InChIKeyDKAJXIGSQMUXFV-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.35
Rot. Bonds1

About 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane

2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 23539965) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane
PubChem CID23539965
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane
SMILESCS(=O)(=O)C1CC2CCC1O2
InChIInChI=1S/C7H12O3S/c1-11(8,9)7-4-5-2-3-6(7)10-5/h5-7H,2-4H2,1H3
InChIKeyDKAJXIGSQMUXFV-UHFFFAOYSA-N
XLogP0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane (CID 23539965) is 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane is CS(=O)(=O)C1CC2CCC1O2.
What is the InChIKey of 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is DKAJXIGSQMUXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-11(8,9)7-4-5-2-3-6(7)10-5/h5-7H,2-4H2,1H3.
What are the key properties of 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane?
2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 176.24 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 23539965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).