methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate

C13H11F3O7S — CID 58407116

IUPACmethyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC)OCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O7S/c1-20-10-6-11-7(5-8(10)12(17)21-2)9(3-4-22-11)23-24(18,19)13(14,15)16/h3,5-6H,4H2,1-2H3
InChIKeyZJAZNVVSJUICLQ-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.08
Rot. Bonds4

About methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate

methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate (PubChem CID 58407116) has the molecular formula C13H11F3O7S and a molecular weight of 368.29 g/mol. Its IUPAC name is methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate
PubChem CID58407116
Molecular FormulaC13H11F3O7S
Molecular Weight368.29 g/mol
Exact Mass368.02
IUPAC Namemethyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC)OCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O7S/c1-20-10-6-11-7(5-8(10)12(17)21-2)9(3-4-22-11)23-24(18,19)13(14,15)16/h3,5-6H,4H2,1-2H3
InChIKeyZJAZNVVSJUICLQ-UHFFFAOYSA-N
XLogP2.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 7-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]-4H-thieno[3,2-c]chromene-8-carboxylate
CID 176920041
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
methane;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-hydroxybenzoate;methyl 5-(5,5-dimethylcyclopenten-1-yl)-2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate
CID 158209323
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
(2-fluoro-5-methoxy-4-propylphenyl) trifluoromethanesulfonate;methyl 2-fluoro-5-methoxy-4-propylbenzoate
CID 161256719
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
methyl 7-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545465
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
The IUPAC name of methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate (CID 58407116) is methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate is COC(=O)c1cc2c(cc1OC)OCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
The InChIKey is ZJAZNVVSJUICLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O7S/c1-20-10-6-11-7(5-8(10)12(17)21-2)9(3-4-22-11)23-24(18,19)13(14,15)16/h3,5-6H,4H2,1-2H3.
What are the key properties of methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate?
methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate has a molecular weight of 368.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-4-(trifluoromethylsulfonyloxy)-2H-chromene-6-carboxylate is sourced from PubChem (CID 58407116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).