2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C11H16O5S — CID 65392842

IUPAC2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CC2CCC1O2
InChIInChI=1S/C11H16O5S/c12-10(13)11(5-8-1-2-9(11)16-8)7-3-4-17(14,15)6-7/h7-9H,1-6H2,(H,12,13)
InChIKeyKVVMDPALIBJZBY-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.44
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65392842) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65392842
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CC2CCC1O2
InChIInChI=1S/C11H16O5S/c12-10(13)11(5-8-1-2-9(11)16-8)7-3-4-17(14,15)6-7/h7-9H,1-6H2,(H,12,13)
InChIKeyKVVMDPALIBJZBY-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 65392842) is 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(C2CCS(=O)(=O)C2)CC2CCC1O2.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KVVMDPALIBJZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c12-10(13)11(5-8-1-2-9(11)16-8)7-3-4-17(14,15)6-7/h7-9H,1-6H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65392842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).