3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

C22H16F4O5S — CID 167567497

IUPAC3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cccc(F)c1
InChIInChI=1S/C22H16F4O5S/c1-31-19-8-5-14(21(27)28)11-20(19)32(29,30)12-15-9-16(22(24,25)26)6-7-18(15)13-3-2-4-17(23)10-13/h2-11H,12H2,1H3,(H,27,28)
InChIKeyFLYDOSLTIJXBGI-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.19
Rot. Bonds6

About 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (PubChem CID 167567497) has the molecular formula C22H16F4O5S and a molecular weight of 468.42 g/mol. Its IUPAC name is 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
PubChem CID167567497
Molecular FormulaC22H16F4O5S
Molecular Weight468.42 g/mol
Exact Mass468.07
IUPAC Name3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cccc(F)c1
InChIInChI=1S/C22H16F4O5S/c1-31-19-8-5-14(21(27)28)11-20(19)32(29,30)12-15-9-16(22(24,25)26)6-7-18(15)13-3-2-4-17(23)10-13/h2-11H,12H2,1H3,(H,27,28)
InChIKeyFLYDOSLTIJXBGI-UHFFFAOYSA-N
XLogP5.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (CID 167567497) is 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1cccc(F)c1.
What is the InChIKey of 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The InChIKey is FLYDOSLTIJXBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O5S/c1-31-19-8-5-14(21(27)28)11-20(19)32(29,30)12-15-9-16(22(24,25)26)6-7-18(15)13-3-2-4-17(23)10-13/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid has a molecular weight of 468.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is sourced from PubChem (CID 167567497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).