1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene

C46H30O8S2 — CID 20520965

IUPAC1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene
SMILESC#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3cccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5ccc(C#C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C46H30O8S2/c1-3-33-16-20-37(21-17-33)53-43-12-5-7-14-45(43)55(47,48)41-28-24-35(25-29-41)51-39-10-9-11-40(32-39)52-36-26-30-42(31-27-36)56(49,50)46-15-8-6-13-44(46)54-38-22-18-34(4-2)19-23-38/h1-2,5-32H
InChIKeyATLFLXZDXCZZOM-UHFFFAOYSA-N
MW774.87 g/mol
LogP10.48
Rot. Bonds12

About 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene

1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene (PubChem CID 20520965) has the molecular formula C46H30O8S2 and a molecular weight of 774.87 g/mol. Its IUPAC name is 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene
PubChem CID20520965
Molecular FormulaC46H30O8S2
Molecular Weight774.87 g/mol
Exact Mass774.14
IUPAC Name1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene
SMILESC#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3cccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5ccc(C#C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C46H30O8S2/c1-3-33-16-20-37(21-17-33)53-43-12-5-7-14-45(43)55(47,48)41-28-24-35(25-29-41)51-39-10-9-11-40(32-39)52-36-26-30-42(31-27-36)56(49,50)46-15-8-6-13-44(46)54-38-22-18-34(4-2)19-23-38/h1-2,5-32H
InChIKeyATLFLXZDXCZZOM-UHFFFAOYSA-N
XLogP10.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.87
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene (CID 20520965) is 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene is C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3cccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5ccc(C#C)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene?
The InChIKey is ATLFLXZDXCZZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30O8S2/c1-3-33-16-20-37(21-17-33)53-43-12-5-7-14-45(43)55(47,48)41-28-24-35(25-29-41)51-39-10-9-11-40(32-39)52-36-26-30-42(31-27-36)56(49,50)46-15-8-6-13-44(46)54-38-22-18-34(4-2)19-23-38/h1-2,5-32H.
What are the key properties of 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene?
1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene has a molecular weight of 774.87 g/mol, XLogP of 10.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenoxy)-2-[4-[3-[4-[2-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 20520965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).