1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol

C58H50O10S2 — CID 20521243

About 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol

1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol (PubChem CID 20521243) has the molecular formula C58H50O10S2 and a molecular weight of 971.16 g/mol. Its IUPAC name is 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol
• PubChem CID: 20521243
• Molecular Formula: C58H50O10S2
• Molecular Weight: 971.16 g/mol
• Exact Mass: 970.28
• IUPAC Name: 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol
• SMILES: O=S(=O)(c1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccccc4Oc4ccc(C#CC5(O)CCCCC5)cc4)cc3)cc2)cc1)c1ccccc1Oc1ccc(C#CC2(O)CCCCC2)cc1
• InChI: InChI=1S/C58H50O10S2/c59-57(37-7-1-8-38-57)41-35-43-15-19-49(20-16-43)67-53-11-3-5-13-55(53)69(61,62)51-31-27-47(28-32-51)65-45-23-25-46(26-24-45)66-48-29-33-52(34-30-48)70(63,64)56-14-6-4-12-54(56)68-50-21-17-44(18-22-50)36-42-58(60)39-9-2-10-40-58/h3-6,11-34,59-60H,1-2,7-10,37-40H2
• InChIKey: ISHNRJJRGAXVDK-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.16
LogP ≤ 5	12.61
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 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol?

The IUPAC name of 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol (CID 20521243) is 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol.

What is the SMILES notation for 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol?

The canonical SMILES for 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol is O=S(=O)(c1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccccc4Oc4ccc(C#CC5(O)CCCCC5)cc4)cc3)cc2)cc1)c1ccccc1Oc1ccc(C#CC2(O)CCCCC2)cc1.

What is the InChIKey of 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol?

The InChIKey is ISHNRJJRGAXVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50O10S2/c59-57(37-7-1-8-38-57)41-35-43-15-19-49(20-16-43)67-53-11-3-5-13-55(53)69(61,62)51-31-27-47(28-32-51)65-45-23-25-46(26-24-45)66-48-29-33-52(34-30-48)70(63,64)56-14-6-4-12-54(56)68-50-21-17-44(18-22-50)36-42-58(60)39-9-2-10-40-58/h3-6,11-34,59-60H,1-2,7-10,37-40H2.

What are the key properties of 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol?

1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol has a molecular weight of 971.16 g/mol, XLogP of 12.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[4-[4-[4-[2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 20521243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).