(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate

C12H11F3O7S — CID 11256797

IUPAC(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C12H11F3O7S/c1-11(2)20-7-4-6(19-3)5-8(9(7)10(16)21-11)22-23(17,18)12(13,14)15/h4-5H,1-3H3
InChIKeyKJCYVZLETVRDQN-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.21
Rot. Bonds3

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

(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate (PubChem CID 11256797) has the molecular formula C12H11F3O7S and a molecular weight of 356.27 g/mol. Its IUPAC name is (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate
PubChem CID11256797
Molecular FormulaC12H11F3O7S
Molecular Weight356.27 g/mol
Exact Mass356.02
IUPAC Name(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C12H11F3O7S/c1-11(2)20-7-4-6(19-3)5-8(9(7)10(16)21-11)22-23(17,18)12(13,14)15/h4-5H,1-3H3
InChIKeyKJCYVZLETVRDQN-UHFFFAOYSA-N
XLogP2.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
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-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate (CID 11256797) is (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate is COc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2.
What is the InChIKey of (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
The InChIKey is KJCYVZLETVRDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O7S/c1-11(2)20-7-4-6(19-3)5-8(9(7)10(16)21-11)22-23(17,18)12(13,14)15/h4-5H,1-3H3.
What are the key properties of (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate has a molecular weight of 356.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11256797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).