3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran

C23H17F3O4S — CID 22768889

IUPAC3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran
SMILESCOc1ccc(S(=O)(=O)c2c(Cc3cccc(C(F)(F)F)c3)oc3ccccc23)cc1
InChIInChI=1S/C23H17F3O4S/c1-29-17-9-11-18(12-10-17)31(27,28)22-19-7-2-3-8-20(19)30-21(22)14-15-5-4-6-16(13-15)23(24,25)26/h2-13H,14H2,1H3
InChIKeyWBYQZOKTSWWJLM-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.88
Rot. Bonds5

About 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran

3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran (PubChem CID 22768889) has the molecular formula C23H17F3O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran
PubChem CID22768889
Molecular FormulaC23H17F3O4S
Molecular Weight446.45 g/mol
Exact Mass446.08
IUPAC Name3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran
SMILESCOc1ccc(S(=O)(=O)c2c(Cc3cccc(C(F)(F)F)c3)oc3ccccc23)cc1
InChIInChI=1S/C23H17F3O4S/c1-29-17-9-11-18(12-10-17)31(27,28)22-19-7-2-3-8-20(19)30-21(22)14-15-5-4-6-16(13-15)23(24,25)26/h2-13H,14H2,1H3
InChIKeyWBYQZOKTSWWJLM-UHFFFAOYSA-N
XLogP5.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran (CID 22768889) is 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran is COc1ccc(S(=O)(=O)c2c(Cc3cccc(C(F)(F)F)c3)oc3ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran?
The InChIKey is WBYQZOKTSWWJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O4S/c1-29-17-9-11-18(12-10-17)31(27,28)22-19-7-2-3-8-20(19)30-21(22)14-15-5-4-6-16(13-15)23(24,25)26/h2-13H,14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran?
3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran has a molecular weight of 446.45 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran is sourced from PubChem (CID 22768889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).