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

C18H17F3O8S — CID 166445553

IUPACmethyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOCOc1cc(OCc2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C18H17F3O8S/c1-25-11-28-14-8-13(27-10-12-6-4-3-5-7-12)9-15(16(14)17(22)26-2)29-30(23,24)18(19,20)21/h3-9H,10-11H2,1-2H3
InChIKeyHATKMSPVJHCPAR-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.26
Rot. Bonds9

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

methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 166445553) has the molecular formula C18H17F3O8S and a molecular weight of 450.39 g/mol. Its IUPAC name is methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
PubChem CID166445553
Molecular FormulaC18H17F3O8S
Molecular Weight450.39 g/mol
Exact Mass450.06
IUPAC Namemethyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOCOc1cc(OCc2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C18H17F3O8S/c1-25-11-28-14-8-13(27-10-12-6-4-3-5-7-12)9-15(16(14)17(22)26-2)29-30(23,24)18(19,20)21/h3-9H,10-11H2,1-2H3
InChIKeyHATKMSPVJHCPAR-UHFFFAOYSA-N
XLogP3.26
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Acacetin diacetate
CID 4303567
Benzoic acid, 4-methoxy-, 2-acetyl-3,5-dimethoxyphenyl ester
CID 9549859
Benzyl 2,6-Dimethoxybenzoate
CID 370912
({4-[3-(Nitrooxy)propoxy]benzoyl}oxy)methyl 2-(acetyloxy)benzoate
CID 25264033
4',5-DI-N-Propoxy-7-gem-difluoromethylenated genistein
CID 44446456
(8-Acetyl-7-methoxy-2,2-dimethylchromen-5-yl) trifluoromethanesulfonate
CID 145960975
5-(Acetyloxy)-3-[4-(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl acetate
CID 623118
Ethyl 4-(2-methyl-7-methylsulfonyloxy-4-oxochromen-3-yl)oxybenzoate
CID 2031323
3-(2,6-Dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
4-[(4-Carboxy-3-hydroxyphenoxy)methoxymethoxy]-2-hydroxybenzoic acid
CID 44523125
(2-Ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate
CID 162645655
(2-Ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate
CID 162662716

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate (CID 166445553) is methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate is COCOc1cc(OCc2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1C(=O)OC.
What is the InChIKey of methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is HATKMSPVJHCPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O8S/c1-25-11-28-14-8-13(27-10-12-6-4-3-5-7-12)9-15(16(14)17(22)26-2)29-30(23,24)18(19,20)21/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate?
methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 450.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 166445553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).