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

C13H14F3NO6S — CID 90048752

IUPAC[7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate
SMILESCCNc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C13H14F3NO6S/c1-4-17-7-5-8-10(11(18)22-12(2,3)21-8)9(6-7)23-24(19,20)13(14,15)16/h5-6,17H,4H2,1-3H3
InChIKeyKITIMSWVMPYCIO-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.63
Rot. Bonds4

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

[7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate (PubChem CID 90048752) has the molecular formula C13H14F3NO6S and a molecular weight of 369.32 g/mol. Its IUPAC name is [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate
PubChem CID90048752
Molecular FormulaC13H14F3NO6S
Molecular Weight369.32 g/mol
Exact Mass369.05
IUPAC Name[7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate
SMILESCCNc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C13H14F3NO6S/c1-4-17-7-5-8-10(11(18)22-12(2,3)21-8)9(6-7)23-24(19,20)13(14,15)16/h5-6,17H,4H2,1-3H3
InChIKeyKITIMSWVMPYCIO-UHFFFAOYSA-N
XLogP2.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate (CID 90048752) is [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate is CCNc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2.
What is the InChIKey of [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
The InChIKey is KITIMSWVMPYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO6S/c1-4-17-7-5-8-10(11(18)22-12(2,3)21-8)9(6-7)23-24(19,20)13(14,15)16/h5-6,17H,4H2,1-3H3.
What are the key properties of [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate?
[7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate has a molecular weight of 369.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethylamino)-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90048752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).