2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid

C21H15F3O8S2 — CID 18185296

IUPAC2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H15F3O8S2/c22-21(23,24)34(29,30)19-11-5-16(6-12-19)32-15-3-9-18(10-4-15)33(27,28)17-7-1-14(2-8-17)31-13-20(25)26/h1-12H,13H2,(H,25,26)
InChIKeyHPUMINICUWYONF-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.07
Rot. Bonds8

About 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid

2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid (PubChem CID 18185296) has the molecular formula C21H15F3O8S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid
PubChem CID18185296
Molecular FormulaC21H15F3O8S2
Molecular Weight516.47 g/mol
Exact Mass516.02
IUPAC Name2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H15F3O8S2/c22-21(23,24)34(29,30)19-11-5-16(6-12-19)32-15-3-9-18(10-4-15)33(27,28)17-7-1-14(2-8-17)31-13-20(25)26/h1-12H,13H2,(H,25,26)
InChIKeyHPUMINICUWYONF-UHFFFAOYSA-N
XLogP4.07
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,2'-[Sulfonylbis(benzene-4,1-diyloxy)]diacetic acid
CID 236781
[4-(4-Carboxymethanesulfonyl-phenoxy)-benzenesulfonyl]-acetic acid
CID 656313
(4-(4-Ethoxycarbonylmethoxybenzenesulfonyl)phenoxy)acetic acid ethyl ester
CID 257599
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester
CID 213319
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
Acetic acid, [2-(difluoromethanesulfonyl)phenoxy]-
CID 593932
Acetic acid, 2-(4-(methylsulfonyl)phenoxy)-
CID 179540
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 5189428
2-[2,6-Difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10071509
2-[2,6-Difluoro-4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10477264
Dimethyl 2,2'-[sulfonylbis(4,1-phenyleneoxy)]diacetate
CID 1368450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid (CID 18185296) is 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid?
The InChIKey is HPUMINICUWYONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O8S2/c22-21(23,24)34(29,30)19-11-5-16(6-12-19)32-15-3-9-18(10-4-15)33(27,28)17-7-1-14(2-8-17)31-13-20(25)26/h1-12H,13H2,(H,25,26).
What are the key properties of 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid?
2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid has a molecular weight of 516.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 18185296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).