methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate

C17H15F3O7S — CID 10764584

IUPACmethyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(OC)cc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O7S/c1-24-13-8-12(26-10-11-6-4-3-5-7-11)9-14(15(13)16(21)25-2)27-28(22,23)17(18,19)20/h3-9H,10H2,1-2H3
InChIKeyFERZYRRBZCSHFB-UHFFFAOYSA-N
MW420.36 g/mol
LogP3.29
Rot. Bonds7

About methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate

methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 10764584) has the molecular formula C17H15F3O7S and a molecular weight of 420.36 g/mol. Its IUPAC name is methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
PubChem CID10764584
Molecular FormulaC17H15F3O7S
Molecular Weight420.36 g/mol
Exact Mass420.05
IUPAC Namemethyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(OC)cc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O7S/c1-24-13-8-12(26-10-11-6-4-3-5-7-11)9-14(15(13)16(21)25-2)27-28(22,23)17(18,19)20/h3-9H,10H2,1-2H3
InChIKeyFERZYRRBZCSHFB-UHFFFAOYSA-N
XLogP3.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.29
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

5,7-Dimethoxyflavone
CID 88881
Sofalcone
CID 5282219
Efloxate
CID 8395
5,7,4'-Trimethoxyflavone
CID 79730
7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one
CID 268208
7,4'-Dimethoxyflavone
CID 466269
3-Benzoyl-7-methoxycoumarin
CID 342533
7-Methoxyflavone
CID 466268
Benzoic acid, 4-(2-(2,4-dihydroxyphenyl)-2-oxoethoxy)-, methyl ester
CID 666890
Acacetin diacetate
CID 4303567
4'-Fluoro-7-(1-methylethoxy)isoflavone
CID 746742
Acetic acid, 2,2'-((4-oxo-2-phenyl-4H-1-benzopyran-5,7-diyl)bis(oxy))bis-, diethyl ester
CID 118907

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate (CID 10764584) is methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1c(OC)cc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is FERZYRRBZCSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O7S/c1-24-13-8-12(26-10-11-6-4-3-5-7-11)9-14(15(13)16(21)25-2)27-28(22,23)17(18,19)20/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 420.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 10764584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).