2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C22H17F3O5S — CID 58333690

IUPAC2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H17F3O5S/c23-22(24,25)17-8-11-20(30-13-21(26)27)19(12-17)16-6-9-18(10-7-16)31(28,29)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,27)
InChIKeyRWMGPAYEHAFPOK-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.81
Rot. Bonds7

About 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 58333690) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID58333690
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Name2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H17F3O5S/c23-22(24,25)17-8-11-20(30-13-21(26)27)19(12-17)16-6-9-18(10-7-16)31(28,29)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,27)
InChIKeyRWMGPAYEHAFPOK-UHFFFAOYSA-N
XLogP4.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
2-(2''-Chloro-4''-(ethylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54583733
2-[2-(2-Chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54581776
(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 54586638
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(5-Ethyl-4''-(methylsulfonyl)biphenyl-2-yloxy)acetic acid
CID 9884103
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-(4''-(N,N-diethylsulfamoyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11258980

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 58333690) is 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is RWMGPAYEHAFPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5S/c23-22(24,25)17-8-11-20(30-13-21(26)27)19(12-17)16-6-9-18(10-7-16)31(28,29)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,27).
What are the key properties of 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 450.43 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 58333690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).