(3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate

C12H7F3O6S — CID 50994587

IUPAC(3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate
SMILESCC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
InChIInChI=1S/C12H7F3O6S/c1-6(16)9-4-7-2-3-8(5-10(7)20-11(9)17)21-22(18,19)12(13,14)15/h2-5H,1H3
InChIKeyBVGCTTMDFVNRRT-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.22
Rot. Bonds3

About (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate

(3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate (PubChem CID 50994587) has the molecular formula C12H7F3O6S and a molecular weight of 336.24 g/mol. Its IUPAC name is (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate
PubChem CID50994587
Molecular FormulaC12H7F3O6S
Molecular Weight336.24 g/mol
Exact Mass335.99
IUPAC Name(3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate
SMILESCC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
InChIInChI=1S/C12H7F3O6S/c1-6(16)9-4-7-2-3-8(5-10(7)20-11(9)17)21-22(18,19)12(13,14)15/h2-5H,1H3
InChIKeyBVGCTTMDFVNRRT-UHFFFAOYSA-N
XLogP2.22
TPSA90.65 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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate (CID 50994587) is (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate is CC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O.
What is the InChIKey of (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
The InChIKey is BVGCTTMDFVNRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O6S/c1-6(16)9-4-7-2-3-8(5-10(7)20-11(9)17)21-22(18,19)12(13,14)15/h2-5H,1H3.
What are the key properties of (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
(3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate has a molecular weight of 336.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-oxochromen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 50994587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).