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

C23H19F3O5S — CID 45280352

IUPAC2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3O5S/c1-31-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-32(29,30)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyAILUKMPUKVZMPJ-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.98
Rot. Bonds7

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

2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 45280352) has the molecular formula C23H19F3O5S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID45280352
Molecular FormulaC23H19F3O5S
Molecular Weight464.46 g/mol
Exact Mass464.09
IUPAC Name2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3O5S/c1-31-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-32(29,30)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,27,28)
InChIKeyAILUKMPUKVZMPJ-UHFFFAOYSA-N
XLogP4.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 45280352) is 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is AILUKMPUKVZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O5S/c1-31-21-10-7-15(12-22(27)28)11-20(21)19-9-8-17(23(24,25)26)13-16(19)14-32(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)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 464.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzenesulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 45280352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).