[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate

C18H13F3O5S — CID 167499129

IUPAC[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)cc(C)c12
InChIInChI=1S/C18H13F3O5S/c1-10-5-3-4-6-13(10)14-9-16(22)25-15-8-12(7-11(2)17(14)15)26-27(23,24)18(19,20)21/h3-9H,1-2H3
InChIKeyODPXDJORTPAPCZ-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.31
Rot. Bonds3

About [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate

[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate (PubChem CID 167499129) has the molecular formula C18H13F3O5S and a molecular weight of 398.36 g/mol. Its IUPAC name is [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
PubChem CID167499129
Molecular FormulaC18H13F3O5S
Molecular Weight398.36 g/mol
Exact Mass398.04
IUPAC Name[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)cc(C)c12
InChIInChI=1S/C18H13F3O5S/c1-10-5-3-4-6-13(10)14-9-16(22)25-15-8-12(7-11(2)17(14)15)26-27(23,24)18(19,20)21/h3-9H,1-2H3
InChIKeyODPXDJORTPAPCZ-UHFFFAOYSA-N
XLogP4.31
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.31
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

(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate
CID 23401531
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
[4-oxo-2-phenyl-7-(trifluoromethylsulfonyloxy)chromen-5-yl] acetate
CID 10502628
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate
CID 15896246
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
CID 58731389
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide
CID 175853041

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate (CID 167499129) is [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate is Cc1ccccc1-c1cc(=O)oc2cc(OS(=O)(=O)C(F)(F)F)cc(C)c12.
What is the InChIKey of [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
The InChIKey is ODPXDJORTPAPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O5S/c1-10-5-3-4-6-13(10)14-9-16(22)25-15-8-12(7-11(2)17(14)15)26-27(23,24)18(19,20)21/h3-9H,1-2H3.
What are the key properties of [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate has a molecular weight of 398.36 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 167499129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).