2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid

C23H19F3O6S — CID 58372874

IUPAC2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(C(F)(F)F)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3O6S/c1-31-20-9-7-15(12-22(27)28)11-21(20)32-19-10-8-17(23(24,25)26)13-16(19)14-33(29,30)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyNDIHYVAYUGFZRS-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.11
Rot. Bonds8

About 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid

2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid (PubChem CID 58372874) has the molecular formula C23H19F3O6S and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
PubChem CID58372874
Molecular FormulaC23H19F3O6S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Name2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(C(F)(F)F)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3O6S/c1-31-20-9-7-15(12-22(27)28)11-21(20)32-19-10-8-17(23(24,25)26)13-16(19)14-33(29,30)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyNDIHYVAYUGFZRS-UHFFFAOYSA-N
XLogP5.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid (CID 58372874) is 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1Oc1ccc(C(F)(F)F)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is NDIHYVAYUGFZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O6S/c1-31-20-9-7-15(12-22(27)28)11-21(20)32-19-10-8-17(23(24,25)26)13-16(19)14-33(29,30)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-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 480.46 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58372874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).