(4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate

C11H6F3NO7S — CID 59776435

IUPAC(4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate
SMILESCc1cc(=O)oc2ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c12
InChIInChI=1S/C11H6F3NO7S/c1-5-4-8(16)21-6-2-3-7(10(9(5)6)15(17)18)22-23(19,20)11(12,13)14/h2-4H,1H3
InChIKeyFUOZBLANGPVARY-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.24
Rot. Bonds3

About (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate

(4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate (PubChem CID 59776435) has the molecular formula C11H6F3NO7S and a molecular weight of 353.23 g/mol. Its IUPAC name is (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate
PubChem CID59776435
Molecular FormulaC11H6F3NO7S
Molecular Weight353.23 g/mol
Exact Mass352.98
IUPAC Name(4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate
SMILESCc1cc(=O)oc2ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c12
InChIInChI=1S/C11H6F3NO7S/c1-5-4-8(16)21-6-2-3-7(10(9(5)6)15(17)18)22-23(19,20)11(12,13)14/h2-4H,1H3
InChIKeyFUOZBLANGPVARY-UHFFFAOYSA-N
XLogP2.24
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate (CID 59776435) is (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate is Cc1cc(=O)oc2ccc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c12.
What is the InChIKey of (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
The InChIKey is FUOZBLANGPVARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO7S/c1-5-4-8(16)21-6-2-3-7(10(9(5)6)15(17)18)22-23(19,20)11(12,13)14/h2-4H,1H3.
What are the key properties of (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
(4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate has a molecular weight of 353.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59776435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).