1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene

C40H26O4S — CID 13431772

IUPAC1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C40H26O4S/c41-45(42,39-25-21-35(22-26-39)43-37-15-7-13-33(29-37)19-17-31-9-3-1-4-10-31)40-27-23-36(24-28-40)44-38-16-8-14-34(30-38)20-18-32-11-5-2-6-12-32/h1-16,21-30H
InChIKeyUSNAHMQFHIMQKT-UHFFFAOYSA-N
MW602.71 g/mol
LogP8.90
Rot. Bonds6

About 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene

1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene (PubChem CID 13431772) has the molecular formula C40H26O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene
PubChem CID13431772
Molecular FormulaC40H26O4S
Molecular Weight602.71 g/mol
Exact Mass602.16
IUPAC Name1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C40H26O4S/c41-45(42,39-25-21-35(22-26-39)43-37-15-7-13-33(29-37)19-17-31-9-3-1-4-10-31)40-27-23-36(24-28-40)44-38-16-8-14-34(30-38)20-18-32-11-5-2-6-12-32/h1-16,21-30H
InChIKeyUSNAHMQFHIMQKT-UHFFFAOYSA-N
XLogP8.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene (CID 13431772) is 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene is O=S(=O)(c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The InChIKey is USNAHMQFHIMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O4S/c41-45(42,39-25-21-35(22-26-39)43-37-15-7-13-33(29-37)19-17-31-9-3-1-4-10-31)40-27-23-36(24-28-40)44-38-16-8-14-34(30-38)20-18-32-11-5-2-6-12-32/h1-16,21-30H.
What are the key properties of 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene has a molecular weight of 602.71 g/mol, XLogP of 8.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)-3-[4-[4-[3-(2-phenylethynyl)phenoxy]phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 13431772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).