3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid

C19H16F6O4S — CID 11683900

IUPAC3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C19H16F6O4S/c1-2-30(28,29)16-7-4-12(9-15(16)19(23,24)25)14-10-13(18(20,21)22)6-3-11(14)5-8-17(26)27/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,26,27)
InChIKeyUXKUYMYXMWFKRH-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.20
Rot. Bonds6

About 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid

3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11683900) has the molecular formula C19H16F6O4S and a molecular weight of 454.39 g/mol. Its IUPAC name is 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11683900
Molecular FormulaC19H16F6O4S
Molecular Weight454.39 g/mol
Exact Mass454.07
IUPAC Name3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C19H16F6O4S/c1-2-30(28,29)16-7-4-12(9-15(16)19(23,24)25)14-10-13(18(20,21)22)6-3-11(14)5-8-17(26)27/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,26,27)
InChIKeyUXKUYMYXMWFKRH-UHFFFAOYSA-N
XLogP5.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid (CID 11683900) is 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is UXKUYMYXMWFKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O4S/c1-2-30(28,29)16-7-4-12(9-15(16)19(23,24)25)14-10-13(18(20,21)22)6-3-11(14)5-8-17(26)27/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,26,27).
What are the key properties of 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid?
3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 454.39 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-ethylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).