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

C10H4F3NO7S — CID 59776469

IUPAC(5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate
SMILESO=c1ccc2c([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C10H4F3NO7S/c11-10(12,13)22(18,19)21-7-3-2-6-5(9(7)14(16)17)1-4-8(15)20-6/h1-4H
InChIKeyQHOHUBGYGXEDHJ-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.93
Rot. Bonds3

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

(5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate (PubChem CID 59776469) has the molecular formula C10H4F3NO7S and a molecular weight of 339.20 g/mol. Its IUPAC name is (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate
PubChem CID59776469
Molecular FormulaC10H4F3NO7S
Molecular Weight339.20 g/mol
Exact Mass338.97
IUPAC Name(5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate
SMILESO=c1ccc2c([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C10H4F3NO7S/c11-10(12,13)22(18,19)21-7-3-2-6-5(9(7)14(16)17)1-4-8(15)20-6/h1-4H
InChIKeyQHOHUBGYGXEDHJ-UHFFFAOYSA-N
XLogP1.93
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.93
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 (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
The IUPAC name of (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate (CID 59776469) is (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate is O=c1ccc2c([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
The InChIKey is QHOHUBGYGXEDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3NO7S/c11-10(12,13)22(18,19)21-7-3-2-6-5(9(7)14(16)17)1-4-8(15)20-6/h1-4H.
What are the key properties of (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate?
(5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate has a molecular weight of 339.20 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-oxochromen-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59776469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).