(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate

C17H11F3O5S — CID 23401531

IUPAC(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C17H11F3O5S/c1-10-7-12(25-26(22,23)17(18,19)20)8-15-16(10)13(21)9-14(24-15)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyPMWJKEXHFFTPJI-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.00
Rot. Bonds3

About (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate

(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate (PubChem CID 23401531) has the molecular formula C17H11F3O5S and a molecular weight of 384.33 g/mol. Its IUPAC name is (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate
PubChem CID23401531
Molecular FormulaC17H11F3O5S
Molecular Weight384.33 g/mol
Exact Mass384.03
IUPAC Name(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C17H11F3O5S/c1-10-7-12(25-26(22,23)17(18,19)20)8-15-16(10)13(21)9-14(24-15)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyPMWJKEXHFFTPJI-UHFFFAOYSA-N
XLogP4.00
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate
CID 10502628
[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 167499129
7-methyl-2-phenylpyrano[4,3-b]pyran-4,5-dione
CID 14202855
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
CID 91144753
5,7-bis(difluoromethoxy)-2-phenylchromen-4-one
CID 86038552
CID 172853606
CID 172853606
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
5-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
CID 172785985
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate (CID 23401531) is (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc2oc(-c3ccccc3)cc(=O)c12.
What is the InChIKey of (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate?
The InChIKey is PMWJKEXHFFTPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O5S/c1-10-7-12(25-26(22,23)17(18,19)20)8-15-16(10)13(21)9-14(24-15)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate?
(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate has a molecular weight of 384.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 23401531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).