2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid

C20H21F3O5S — CID 54584708

IUPAC2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O
InChIInChI=1S/C20H21F3O5S/c1-4-17(19(24)25)28-18-9-6-13(20(21,22)23)11-16(18)15-8-7-14(10-12(15)3)29(26,27)5-2/h6-11,17H,4-5H2,1-3H3,(H,24,25)
InChIKeyGCJIORHCPZEYFY-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.72
Rot. Bonds7

About 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid

2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 54584708) has the molecular formula C20H21F3O5S and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID54584708
Molecular FormulaC20H21F3O5S
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Name2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O
InChIInChI=1S/C20H21F3O5S/c1-4-17(19(24)25)28-18-9-6-13(20(21,22)23)11-16(18)15-8-7-14(10-12(15)3)29(26,27)5-2/h6-11,17H,4-5H2,1-3H3,(H,24,25)
InChIKeyGCJIORHCPZEYFY-UHFFFAOYSA-N
XLogP4.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid (CID 54584708) is 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid is CCC(Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O.
What is the InChIKey of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is GCJIORHCPZEYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O5S/c1-4-17(19(24)25)28-18-9-6-13(20(21,22)23)11-16(18)15-8-7-14(10-12(15)3)29(26,27)5-2/h6-11,17H,4-5H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid?
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 430.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 54584708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).