3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate

C13H14O6S — CID 3495417

IUPAC3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C3OC32)cc1
InChIInChI=1S/C13H14O6S/c1-7-2-4-8(5-3-7)20(14,15)19-12-11-10(18-11)9-6-16-13(12)17-9/h2-5,9-13H,6H2,1H3
InChIKeyXIOHREILWINAMO-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.59
Rot. Bonds3

About 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate

3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate (PubChem CID 3495417) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate
PubChem CID3495417
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Name3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C3OC32)cc1
InChIInChI=1S/C13H14O6S/c1-7-2-4-8(5-3-7)20(14,15)19-12-11-10(18-11)9-6-16-13(12)17-9/h2-5,9-13H,6H2,1H3
InChIKeyXIOHREILWINAMO-UHFFFAOYSA-N
XLogP0.59
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate?
The IUPAC name of 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate (CID 3495417) is 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate?
The canonical SMILES for 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3OCC(O3)C3OC32)cc1.
What is the InChIKey of 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate?
The InChIKey is XIOHREILWINAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S/c1-7-2-4-8(5-3-7)20(14,15)19-12-11-10(18-11)9-6-16-13(12)17-9/h2-5,9-13H,6H2,1H3.
What are the key properties of 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate?
3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate has a molecular weight of 298.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 3495417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).