1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol

C36H34O6S — CID 20520979

IUPAC1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3cccc(C#CC(C)(O)CC)c3)cc2)cc1
InChIInChI=1S/C36H34O6S/c1-5-35(3,37)24-22-27-14-16-30(17-15-27)42-33-12-7-8-13-34(33)43(39,40)32-20-18-29(19-21-32)41-31-11-9-10-28(26-31)23-25-36(4,38)6-2/h7-21,26,37-38H,5-6H2,1-4H3
InChIKeyBGLMGJZMEINUPJ-UHFFFAOYSA-N
MW594.73 g/mol
LogP7.13
Rot. Bonds8

About 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol

1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol (PubChem CID 20520979) has the molecular formula C36H34O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol
PubChem CID20520979
Molecular FormulaC36H34O6S
Molecular Weight594.73 g/mol
Exact Mass594.21
IUPAC Name1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3cccc(C#CC(C)(O)CC)c3)cc2)cc1
InChIInChI=1S/C36H34O6S/c1-5-35(3,37)24-22-27-14-16-30(17-15-27)42-33-12-7-8-13-34(33)43(39,40)32-20-18-29(19-21-32)41-31-11-9-10-28(26-31)23-25-36(4,38)6-2/h7-21,26,37-38H,5-6H2,1-4H3
InChIKeyBGLMGJZMEINUPJ-UHFFFAOYSA-N
XLogP7.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol (CID 20520979) is 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3cccc(C#CC(C)(O)CC)c3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol?
The InChIKey is BGLMGJZMEINUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O6S/c1-5-35(3,37)24-22-27-14-16-30(17-15-27)42-33-12-7-8-13-34(33)43(39,40)32-20-18-29(19-21-32)41-31-11-9-10-28(26-31)23-25-36(4,38)6-2/h7-21,26,37-38H,5-6H2,1-4H3.
What are the key properties of 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol?
1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol has a molecular weight of 594.73 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[3-(3-hydroxy-3-methylpent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 20520979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).