2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid

C26H24O5S — CID 11282319

IUPAC2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)c(CO)oc12
InChIInChI=1S/C26H24O5S/c27-16-23-20(21-12-7-13-22(25(21)31-23)30-17-24(28)29)14-15-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,26-27H,14-17H2,(H,28,29)
InChIKeyPXFUYKMANFDTAA-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.45
Rot. Bonds10

About 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 11282319) has the molecular formula C26H24O5S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID11282319
Molecular FormulaC26H24O5S
Molecular Weight448.54 g/mol
Exact Mass448.13
IUPAC Name2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)c(CO)oc12
InChIInChI=1S/C26H24O5S/c27-16-23-20(21-12-7-13-22(25(21)31-23)30-17-24(28)29)14-15-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,26-27H,14-17H2,(H,28,29)
InChIKeyPXFUYKMANFDTAA-UHFFFAOYSA-N
XLogP5.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid (CID 11282319) is 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)c(CO)oc12.
What is the InChIKey of 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is PXFUYKMANFDTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5S/c27-16-23-20(21-12-7-13-22(25(21)31-23)30-17-24(28)29)14-15-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,26-27H,14-17H2,(H,28,29).
What are the key properties of 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 448.54 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-benzhydrylsulfanylethyl)-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 11282319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).