2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate

C25H20N2O4S — CID 6452252

IUPAC2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate
SMILESCC(C)c1ccc(-c2ccccc2OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1
InChIInChI=1S/C25H20N2O4S/c1-16(2)17-10-12-18(13-11-17)19-6-3-4-8-23(19)31-32(29,30)24-9-5-7-21-20(24)14-15-22(27-26)25(21)28/h3-16H,1-2H3
InChIKeyJUWUIAQZIZUONO-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.96
Rot. Bonds5

About 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate

2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate (PubChem CID 6452252) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate.

Molecular Properties

Compound Name2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate
PubChem CID6452252
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate
SMILESCC(C)c1ccc(-c2ccccc2OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1
InChIInChI=1S/C25H20N2O4S/c1-16(2)17-10-12-18(13-11-17)19-6-3-4-8-23(19)31-32(29,30)24-9-5-7-21-20(24)14-15-22(27-26)25(21)28/h3-16H,1-2H3
InChIKeyJUWUIAQZIZUONO-UHFFFAOYSA-N
XLogP5.96
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate?
The IUPAC name of 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate (CID 6452252) is 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate.
What is the SMILES notation for 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate?
The canonical SMILES for 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate is CC(C)c1ccc(-c2ccccc2OS(=O)(=O)c2cccc3c([O-])c([N+]#N)ccc23)cc1.
What is the InChIKey of 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate?
The InChIKey is JUWUIAQZIZUONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-16(2)17-10-12-18(13-11-17)19-6-3-4-8-23(19)31-32(29,30)24-9-5-7-21-20(24)14-15-22(27-26)25(21)28/h3-16H,1-2H3.
What are the key properties of 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate?
2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate has a molecular weight of 444.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazonio-5-[2-(4-propan-2-ylphenyl)phenoxy]sulfonylnaphthalen-1-olate is sourced from PubChem (CID 6452252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).