(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate

C12H7F3O6S — CID 10936599

IUPAC(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc2c1C(=O)C=CC2=O
InChIInChI=1S/C12H7F3O6S/c1-20-10-5-6(21-22(18,19)12(13,14)15)4-7-8(16)2-3-9(17)11(7)10/h2-5H,1H3
InChIKeyMXGANOPSFWDLMA-UHFFFAOYSA-N
MW336.24 g/mol
LogP1.86
Rot. Bonds3

About (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate

(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 10936599) has the molecular formula C12H7F3O6S and a molecular weight of 336.24 g/mol. Its IUPAC name is (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID10936599
Molecular FormulaC12H7F3O6S
Molecular Weight336.24 g/mol
Exact Mass335.99
IUPAC Name(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc2c1C(=O)C=CC2=O
InChIInChI=1S/C12H7F3O6S/c1-20-10-5-6(21-22(18,19)12(13,14)15)4-7-8(16)2-3-9(17)11(7)10/h2-5H,1H3
InChIKeyMXGANOPSFWDLMA-UHFFFAOYSA-N
XLogP1.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate (CID 10936599) is (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)cc2c1C(=O)C=CC2=O.
What is the InChIKey of (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is MXGANOPSFWDLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O6S/c1-20-10-5-6(21-22(18,19)12(13,14)15)4-7-8(16)2-3-9(17)11(7)10/h2-5H,1H3.
What are the key properties of (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 336.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10936599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).