2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid

C23H19F3O6S — CID 141170423

IUPAC2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2c(OC(F)(F)F)cccc2-c2ccccc2)c1
InChIInChI=1S/C23H19F3O6S/c1-2-31-17-11-15(13-21(27)28)12-18(14-17)33(29,30)22-19(16-7-4-3-5-8-16)9-6-10-20(22)32-23(24,25)26/h3-12,14H,2,13H2,1H3,(H,27,28)
InChIKeyMKONNWZUASSYAF-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.11
Rot. Bonds8

About 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid

2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid (PubChem CID 141170423) has the molecular formula C23H19F3O6S and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid
PubChem CID141170423
Molecular FormulaC23H19F3O6S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Name2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2c(OC(F)(F)F)cccc2-c2ccccc2)c1
InChIInChI=1S/C23H19F3O6S/c1-2-31-17-11-15(13-21(27)28)12-18(14-17)33(29,30)22-19(16-7-4-3-5-8-16)9-6-10-20(22)32-23(24,25)26/h3-12,14H,2,13H2,1H3,(H,27,28)
InChIKeyMKONNWZUASSYAF-UHFFFAOYSA-N
XLogP5.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-ethoxy-5-[3-[2-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820289
2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803433
2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
CID 59820503
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024
2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
CID 59820545
2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134618210
2-[3-ethoxy-5-[3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820537
N-(3-ethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 60534149
sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 158241268
2-[3-[3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid
CID 140513611
2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803474
2-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 118803810

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid (CID 141170423) is 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid is CCOc1cc(CC(=O)O)cc(S(=O)(=O)c2c(OC(F)(F)F)cccc2-c2ccccc2)c1.
What is the InChIKey of 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid?
The InChIKey is MKONNWZUASSYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O6S/c1-2-31-17-11-15(13-21(27)28)12-18(14-17)33(29,30)22-19(16-7-4-3-5-8-16)9-6-10-20(22)32-23(24,25)26/h3-12,14H,2,13H2,1H3,(H,27,28).
What are the key properties of 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid?
2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid has a molecular weight of 480.46 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 141170423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).