[7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate

C13H13F3O8S — CID 53305494

IUPAC[7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate
SMILESCOCOc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C13H13F3O8S/c1-12(2)22-8-4-7(21-6-20-3)5-9(10(8)11(17)23-12)24-25(18,19)13(14,15)16/h4-5H,6H2,1-3H3
InChIKeyCLAHPJFUWNHSKT-UHFFFAOYSA-N
MW386.30 g/mol
LogP2.18
Rot. Bonds5

About [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate

[7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate (PubChem CID 53305494) has the molecular formula C13H13F3O8S and a molecular weight of 386.30 g/mol. Its IUPAC name is [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate
PubChem CID53305494
Molecular FormulaC13H13F3O8S
Molecular Weight386.30 g/mol
Exact Mass386.03
IUPAC Name[7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate
SMILESCOCOc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C13H13F3O8S/c1-12(2)22-8-4-7(21-6-20-3)5-9(10(8)11(17)23-12)24-25(18,19)13(14,15)16/h4-5H,6H2,1-3H3
InChIKeyCLAHPJFUWNHSKT-UHFFFAOYSA-N
XLogP2.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate (CID 53305494) is [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate is COCOc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2.
What is the InChIKey of [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
The InChIKey is CLAHPJFUWNHSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O8S/c1-12(2)22-8-4-7(21-6-20-3)5-9(10(8)11(17)23-12)24-25(18,19)13(14,15)16/h4-5H,6H2,1-3H3.
What are the key properties of [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
[7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate has a molecular weight of 386.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methoxymethoxy)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53305494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).