2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid

C36H34F6O11S2 — CID 160514058

IUPAC2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(C(O)c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1.CCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C18H17F3O6S.C18H17F3O5S/c1-2-28(25,26)13-6-3-11(4-7-13)17(24)14-9-12(18(19,20)21)5-8-15(14)27-10-16(22)23;1-2-27(24,25)15-6-3-12(4-7-15)9-13-10-14(18(19,20)21)5-8-16(13)26-11-17(22)23/h3-9,17,24H,2,10H2,1H3,(H,22,23);3-8,10H,2,9,11H2,1H3,(H,22,23)
InChIKeyQTKLYIKYEOQPTH-UHFFFAOYSA-N
MW820.78 g/mol
LogP6.60
Rot. Bonds14

About 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 160514058) has the molecular formula C36H34F6O11S2 and a molecular weight of 820.78 g/mol. Its IUPAC name is 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID160514058
Molecular FormulaC36H34F6O11S2
Molecular Weight820.78 g/mol
Exact Mass820.14
IUPAC Name2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(C(O)c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1.CCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C18H17F3O6S.C18H17F3O5S/c1-2-28(25,26)13-6-3-11(4-7-13)17(24)14-9-12(18(19,20)21)5-8-15(14)27-10-16(22)23;1-2-27(24,25)15-6-3-12(4-7-15)9-13-10-14(18(19,20)21)5-8-16(13)26-11-17(22)23/h3-9,17,24H,2,10H2,1H3,(H,22,23);3-8,10H,2,9,11H2,1H3,(H,22,23)
InChIKeyQTKLYIKYEOQPTH-UHFFFAOYSA-N
XLogP6.60
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.78
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
CID 69490227
2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
1-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 82262869
2-[2-(4-ethylsulfonylphenyl)-4-methoxyphenoxy]acetic acid
CID 11393975
[2-methoxy-5-(trifluoromethyl)phenyl]-phenylmethanol;[2-methoxy-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 160587565
2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333643
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 160514058) is 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(C(O)c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1.CCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is QTKLYIKYEOQPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O6S.C18H17F3O5S/c1-2-28(25,26)13-6-3-11(4-7-13)17(24)14-9-12(18(19,20)21)5-8-15(14)27-10-16(22)23;1-2-27(24,25)15-6-3-12(4-7-15)9-13-10-14(18(19,20)21)5-8-16(13)26-11-17(22)23/h3-9,17,24H,2,10H2,1H3,(H,22,23);3-8,10H,2,9,11H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 820.78 g/mol, XLogP of 6.60, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 160514058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).