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

C22H15F3O4S — CID 22768858

IUPAC4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol
SMILESO=S(=O)(c1ccc(O)cc1)c1c(Cc2cccc(C(F)(F)F)c2)oc2ccccc12
InChIInChI=1S/C22H15F3O4S/c23-22(24,25)15-5-3-4-14(12-15)13-20-21(18-6-1-2-7-19(18)29-20)30(27,28)17-10-8-16(26)9-11-17/h1-12,26H,13H2
InChIKeyXKTMSCHWTZVBQW-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.58
Rot. Bonds4

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

4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol (PubChem CID 22768858) has the molecular formula C22H15F3O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol.

Molecular Properties

Compound Name4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol
PubChem CID22768858
Molecular FormulaC22H15F3O4S
Molecular Weight432.42 g/mol
Exact Mass432.06
IUPAC Name4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol
SMILESO=S(=O)(c1ccc(O)cc1)c1c(Cc2cccc(C(F)(F)F)c2)oc2ccccc12
InChIInChI=1S/C22H15F3O4S/c23-22(24,25)15-5-3-4-14(12-15)13-20-21(18-6-1-2-7-19(18)29-20)30(27,28)17-10-8-16(26)9-11-17/h1-12,26H,13H2
InChIKeyXKTMSCHWTZVBQW-UHFFFAOYSA-N
XLogP5.58
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol?
The IUPAC name of 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol (CID 22768858) is 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol.
What is the SMILES notation for 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol?
The canonical SMILES for 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol is O=S(=O)(c1ccc(O)cc1)c1c(Cc2cccc(C(F)(F)F)c2)oc2ccccc12.
What is the InChIKey of 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol?
The InChIKey is XKTMSCHWTZVBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4S/c23-22(24,25)15-5-3-4-14(12-15)13-20-21(18-6-1-2-7-19(18)29-20)30(27,28)17-10-8-16(26)9-11-17/h1-12,26H,13H2.
What are the key properties of 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol?
4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol has a molecular weight of 432.42 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenol is sourced from PubChem (CID 22768858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).