2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate

C9H16O5S — CID 13071117

IUPAC2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1OC2CCCC(C2)O1
InChIInChI=1S/C9H16O5S/c1-15(10,11)12-6-9-13-7-3-2-4-8(5-7)14-9/h7-9H,2-6H2,1H3
InChIKeyPUEQFCVYTVUMBA-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.65
Rot. Bonds3

About 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate

2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate (PubChem CID 13071117) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate.

Molecular Properties

Compound Name2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
PubChem CID13071117
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1OC2CCCC(C2)O1
InChIInChI=1S/C9H16O5S/c1-15(10,11)12-6-9-13-7-3-2-4-8(5-7)14-9/h7-9H,2-6H2,1H3
InChIKeyPUEQFCVYTVUMBA-UHFFFAOYSA-N
XLogP0.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The IUPAC name of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate (CID 13071117) is 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate.
What is the SMILES notation for 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The canonical SMILES for 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate is CS(=O)(=O)OCC1OC2CCCC(C2)O1.
What is the InChIKey of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The InChIKey is PUEQFCVYTVUMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-15(10,11)12-6-9-13-7-3-2-4-8(5-7)14-9/h7-9H,2-6H2,1H3.
What are the key properties of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate has a molecular weight of 236.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate is sourced from PubChem (CID 13071117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).