(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate

C11H7F3O5S — CID 59776431

IUPAC(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C11H7F3O5S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)19-20(16,17)11(12,13)14/h2-5H,1H3
InChIKeyGYOCIPHJPPKKPQ-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.33
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate

(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate (PubChem CID 59776431) has the molecular formula C11H7F3O5S and a molecular weight of 308.23 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
PubChem CID59776431
Molecular FormulaC11H7F3O5S
Molecular Weight308.23 g/mol
Exact Mass308.00
IUPAC Name(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C11H7F3O5S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)19-20(16,17)11(12,13)14/h2-5H,1H3
InChIKeyGYOCIPHJPPKKPQ-UHFFFAOYSA-N
XLogP2.33
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one
CID 43752900
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 7510280
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
4-methyl-7-phenylmethoxychromen-2-one
CID 728520

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate (CID 59776431) is (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate is Cc1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
The InChIKey is GYOCIPHJPPKKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O5S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)19-20(16,17)11(12,13)14/h2-5H,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate?
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate has a molecular weight of 308.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59776431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).