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

C19H19F3O4S — CID 11574877

IUPAC3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)O)c(C)c1
InChIInChI=1S/C19H19F3O4S/c1-3-27(25,26)15-7-8-16(12(2)10-15)17-11-14(19(20,21)22)6-4-13(17)5-9-18(23)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,23,24)
InChIKeyRUOLUVWKKUNVSF-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.49
Rot. Bonds6

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

3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11574877) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11574877
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)O)c(C)c1
InChIInChI=1S/C19H19F3O4S/c1-3-27(25,26)15-7-8-16(12(2)10-15)17-11-14(19(20,21)22)6-4-13(17)5-9-18(23)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,23,24)
InChIKeyRUOLUVWKKUNVSF-UHFFFAOYSA-N
XLogP4.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.49
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-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid (CID 11574877) is 3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is RUOLUVWKKUNVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-3-27(25,26)15-7-8-16(12(2)10-15)17-11-14(19(20,21)22)6-4-13(17)5-9-18(23)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid?
3-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 400.42 g/mol, XLogP of 4.49, 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-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11574877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).