ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate

C12H13F3O6S — CID 58820079

IUPACethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C12H13F3O6S/c1-3-20-11(16)7-8-4-5-9(10(6-8)19-2)21-22(17,18)12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyALUSWBYRQYKJOR-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate

ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 58820079) has the molecular formula C12H13F3O6S and a molecular weight of 342.29 g/mol. Its IUPAC name is ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID58820079
Molecular FormulaC12H13F3O6S
Molecular Weight342.29 g/mol
Exact Mass342.04
IUPAC Nameethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C12H13F3O6S/c1-3-20-11(16)7-8-4-5-9(10(6-8)19-2)21-22(17,18)12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyALUSWBYRQYKJOR-UHFFFAOYSA-N
XLogP2.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Homovanillic Acid
CID 1738
(3,4-Dimethoxyphenyl)acetic acid
CID 7139
Ethyl homovanillate
CID 108965
Homovanillic acid sulfate
CID 29981063
Benzeneacetic acid, 3,4-dimethoxy-, methyl ester
CID 85213
Benzoic acid, 3,4-dimethoxy-, ethyl ester
CID 77546
4-Benzyloxy-3-methoxyphenylacetic Acid
CID 297964
3,4-bis(3,4-dimethoxyphenyl)furan-2(5H)-one
CID 11760063
4-Ethoxy-3-methoxyphenylacetic acid
CID 67112
Methyl 4-hydroxy-3-methoxyphenylacetate
CID 85214
1,4-Benzodioxan-6-ylacetic acid
CID 87020
3,4-Diethoxyphenylacetic acid
CID 579813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 58820079) is ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate is CCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1.
What is the InChIKey of ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The InChIKey is ALUSWBYRQYKJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O6S/c1-3-20-11(16)7-8-4-5-9(10(6-8)19-2)21-22(17,18)12(13,14)15/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate?
ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate has a molecular weight of 342.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]acetate is sourced from PubChem (CID 58820079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).