ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate

C13H9F9O8S3 — CID 12586096

IUPACethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9F9O8S3/c1-2-30-10(23)5-7-8(32(26,27)12(17,18)19)3-6(31(24,25)11(14,15)16)4-9(7)33(28,29)13(20,21)22/h3-4H,2,5H2,1H3
InChIKeyLTBSREHBNXNLEY-UHFFFAOYSA-N
MW560.39 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate

ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate (PubChem CID 12586096) has the molecular formula C13H9F9O8S3 and a molecular weight of 560.39 g/mol. Its IUPAC name is ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate
PubChem CID12586096
Molecular FormulaC13H9F9O8S3
Molecular Weight560.39 g/mol
Exact Mass559.93
IUPAC Nameethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9F9O8S3/c1-2-30-10(23)5-7-8(32(26,27)12(17,18)19)3-6(31(24,25)11(14,15)16)4-9(7)33(28,29)13(20,21)22/h3-4H,2,5H2,1H3
InChIKeyLTBSREHBNXNLEY-UHFFFAOYSA-N
XLogP2.67
TPSA128.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
ethyl 2-(2,4,6-trihydroxyphenyl)acetate
CID 96710196
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 2-[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096696
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677110
ethyl 2-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]acetate
CID 134639188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate (CID 12586096) is ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate is CCOC(=O)Cc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate?
The InChIKey is LTBSREHBNXNLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O8S3/c1-2-30-10(23)5-7-8(32(26,27)12(17,18)19)3-6(31(24,25)11(14,15)16)4-9(7)33(28,29)13(20,21)22/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate?
ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate has a molecular weight of 560.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate is sourced from PubChem (CID 12586096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).