3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol

C56H50O10S2 — CID 20521058

About 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol

3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol (PubChem CID 20521058) has the molecular formula C56H50O10S2 and a molecular weight of 947.14 g/mol. Its IUPAC name is 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol.

Molecular Properties

• Compound Name: 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol
• PubChem CID: 20521058
• Molecular Formula: C56H50O10S2
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.28
• IUPAC Name: 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol
• SMILES: CCC(O)(C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5cccc(C#CC(O)(CC)CC)c5)cc4)cc3)cc2)cc1)CC
• InChI: InChI=1S/C56H50O10S2/c1-5-55(57,6-2)38-36-41-20-22-47(23-21-41)65-51-16-9-11-18-53(51)67(59,60)49-32-28-45(29-33-49)63-43-24-26-44(27-25-43)64-46-30-34-50(35-31-46)68(61,62)54-19-12-10-17-52(54)66-48-15-13-14-42(40-48)37-39-56(58,7-3)8-4/h9-35,40,57-58H,5-8H2,1-4H3
• InChIKey: GTMHQBCJCXOFBC-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?

The IUPAC name of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol (CID 20521058) is 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol.

What is the SMILES notation for 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?

The canonical SMILES for 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol is CCC(O)(C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5cccc(C#CC(O)(CC)CC)c5)cc4)cc3)cc2)cc1)CC.

What is the InChIKey of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?

The InChIKey is GTMHQBCJCXOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50O10S2/c1-5-55(57,6-2)38-36-41-20-22-47(23-21-41)65-51-16-9-11-18-53(51)67(59,60)49-32-28-45(29-33-49)63-43-24-26-44(27-25-43)64-46-30-34-50(35-31-46)68(61,62)54-19-12-10-17-52(54)66-48-15-13-14-42(40-48)37-39-56(58,7-3)8-4/h9-35,40,57-58H,5-8H2,1-4H3.

What are the key properties of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?

3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol has a molecular weight of 947.14 g/mol, XLogP of 12.33, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol is sourced from PubChem (CID 20521058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).