1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol

C58H50O10S2 — CID 20521071

IUPAC1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccccc4Oc4cccc(C#CC5(O)CCCCC5)c4)cc3)cc2)cc1)c1ccccc1Oc1ccc(C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C58H50O10S2/c59-57(36-7-1-8-37-57)40-34-43-18-20-49(21-19-43)67-53-14-3-5-16-55(53)69(61,62)51-30-26-47(27-31-51)65-45-22-24-46(25-23-45)66-48-28-32-52(33-29-48)70(63,64)56-17-6-4-15-54(56)68-50-13-11-12-44(42-50)35-41-58(60)38-9-2-10-39-58/h3-6,11-33,42,59-60H,1-2,7-10,36-39H2
InChIKeyODRKPGZFBVEEDI-UHFFFAOYSA-N
MW971.16 g/mol
LogP12.61
Rot. Bonds12

About 1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol

1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol (PubChem CID 20521071) 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-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol
PubChem CID20521071
Molecular FormulaC58H50O10S2
Molecular Weight971.16 g/mol
Exact Mass970.28
IUPAC Name1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccccc4Oc4cccc(C#CC5(O)CCCCC5)c4)cc3)cc2)cc1)c1ccccc1Oc1ccc(C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C58H50O10S2/c59-57(36-7-1-8-37-57)40-34-43-18-20-49(21-19-43)67-53-14-3-5-16-55(53)69(61,62)51-30-26-47(27-31-51)65-45-22-24-46(25-23-45)66-48-28-32-52(33-29-48)70(63,64)56-17-6-4-15-54(56)68-50-13-11-12-44(42-50)35-41-58(60)38-9-2-10-39-58/h3-6,11-33,42,59-60H,1-2,7-10,36-39H2
InChIKeyODRKPGZFBVEEDI-UHFFFAOYSA-N
XLogP12.61
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.16
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[4-[4-[4-[2-[3-[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-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol (CID 20521071) is 1-[2-[4-[2-[4-[4-[4-[2-[3-[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-[3-[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-[3-[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)c4ccccc4Oc4cccc(C#CC5(O)CCCCC5)c4)cc3)cc2)cc1)c1ccccc1Oc1ccc(C#CC2(O)CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol?
The InChIKey is ODRKPGZFBVEEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50O10S2/c59-57(36-7-1-8-37-57)40-34-43-18-20-49(21-19-43)67-53-14-3-5-16-55(53)69(61,62)51-30-26-47(27-31-51)65-45-22-24-46(25-23-45)66-48-28-32-52(33-29-48)70(63,64)56-17-6-4-15-54(56)68-50-13-11-12-44(42-50)35-41-58(60)38-9-2-10-39-58/h3-6,11-33,42,59-60H,1-2,7-10,36-39H2.
What are the key properties of 1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol?
1-[2-[4-[2-[4-[4-[4-[2-[3-[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-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 20521071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).