(6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate

C12H7F3O5S — CID 88963193

IUPAC(6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
SMILESCC1=CC(=O)c2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H7F3O5S/c1-6-4-10(16)9-5-7(2-3-8(9)11(6)17)20-21(18,19)12(13,14)15/h2-5H,1H3
InChIKeyVNRQJLPRPXDDOY-UHFFFAOYSA-N
MW320.24 g/mol
LogP2.24
Rot. Bonds2

About (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate

(6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 88963193) has the molecular formula C12H7F3O5S and a molecular weight of 320.24 g/mol. Its IUPAC name is (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID88963193
Molecular FormulaC12H7F3O5S
Molecular Weight320.24 g/mol
Exact Mass320.00
IUPAC Name(6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
SMILESCC1=CC(=O)c2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H7F3O5S/c1-6-4-10(16)9-5-7(2-3-8(9)11(6)17)20-21(18,19)12(13,14)15/h2-5H,1H3
InChIKeyVNRQJLPRPXDDOY-UHFFFAOYSA-N
XLogP2.24
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate (CID 88963193) is (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate is CC1=CC(=O)c2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O.
What is the InChIKey of (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is VNRQJLPRPXDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O5S/c1-6-4-10(16)9-5-7(2-3-8(9)11(6)17)20-21(18,19)12(13,14)15/h2-5H,1H3.
What are the key properties of (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate?
(6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 320.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 88963193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).