2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C23H19F3O4S — CID 45280348

IUPAC2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CS(=O)c1ccccc1
InChIInChI=1S/C23H19F3O4S/c1-30-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-31(29)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyIENSDYYGZRNUQN-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.32
Rot. Bonds7

About 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 45280348) has the molecular formula C23H19F3O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID45280348
Molecular FormulaC23H19F3O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CS(=O)c1ccccc1
InChIInChI=1S/C23H19F3O4S/c1-30-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-31(29)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyIENSDYYGZRNUQN-UHFFFAOYSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 45280348) is 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CS(=O)c1ccccc1.
What is the InChIKey of 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is IENSDYYGZRNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O4S/c1-30-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-31(29)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 448.46 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzenesulfinylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 45280348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).