ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate

C11H10BrF3O5S — CID 174862846

IUPACethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(OS(=O)(=O)C(F)(F)F)c1Br
InChIInChI=1S/C11H10BrF3O5S/c1-2-19-9(16)6-7-4-3-5-8(10(7)12)20-21(17,18)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyGMANBHXNMNHFTA-UHFFFAOYSA-N
MW391.16 g/mol
LogP2.78
Rot. Bonds5

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

ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 174862846) has the molecular formula C11H10BrF3O5S and a molecular weight of 391.16 g/mol. Its IUPAC name is ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID174862846
Molecular FormulaC11H10BrF3O5S
Molecular Weight391.16 g/mol
Exact Mass389.94
IUPAC Nameethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(OS(=O)(=O)C(F)(F)F)c1Br
InChIInChI=1S/C11H10BrF3O5S/c1-2-19-9(16)6-7-4-3-5-8(10(7)12)20-21(17,18)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyGMANBHXNMNHFTA-UHFFFAOYSA-N
XLogP2.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate
CID 170051014
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
CID 134631902
ethyl 2-[2-formyl-3-(trifluoromethoxy)phenyl]acetate
CID 170998207
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate
CID 139576356
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 174862846) is ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate is CCOC(=O)Cc1cccc(OS(=O)(=O)C(F)(F)F)c1Br.
What is the InChIKey of ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The InChIKey is GMANBHXNMNHFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O5S/c1-2-19-9(16)6-7-4-3-5-8(10(7)12)20-21(17,18)11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate has a molecular weight of 391.16 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate is sourced from PubChem (CID 174862846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).