5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

C21H19N2O6S+ — CID 22892381

IUPAC5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
SMILESCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)c2cccc3c(O)c([N+]#N)ccc23)cc1
InChIInChI=1S/C21H18N2O6S/c1-21(2,3)20(25)28-13-7-9-14(10-8-13)29-30(26,27)18-6-4-5-16-15(18)11-12-17(23-22)19(16)24/h4-12H,1-3H3/p+1
InChIKeyWGFURROFIDWNHT-UHFFFAOYSA-O
MW427.46 g/mol
LogP4.75
Rot. Bonds4

About 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium (PubChem CID 22892381) has the molecular formula C21H19N2O6S+ and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium.

Molecular Properties

Compound Name5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
PubChem CID22892381
Molecular FormulaC21H19N2O6S+
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
SMILESCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)c2cccc3c(O)c([N+]#N)ccc23)cc1
InChIInChI=1S/C21H18N2O6S/c1-21(2,3)20(25)28-13-7-9-14(10-8-13)29-30(26,27)18-6-4-5-16-15(18)11-12-17(23-22)19(16)24/h4-12H,1-3H3/p+1
InChIKeyWGFURROFIDWNHT-UHFFFAOYSA-O
XLogP4.75
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxybenzoyl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 14670443
5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101094433
5-[4-[2-[5-[2-[4-[2-[5-[2-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2,4-dihydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2,4-dihydroxyphenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101197148
1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium
CID 25079880
2-diazonio-5-[4-[3-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]pentan-3-yl]phenoxy]sulfonylnaphthalen-1-olate
CID 59266994
2-diazonio-5-[4-[2-[5-[2-[4-(6-diazonio-5-oxidonaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2-hydroxy-4-methoxyphenyl]propan-2-yl]phenoxy]sulfonylnaphthalen-1-olate
CID 101151065
5-[1-(2-cyclohexylpropan-2-yl)cyclohexyl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium
CID 19991338
5-[4-[3-[4-[(6-diazonio-4-hydroxy-1,5-dihydronaphthalen-1-yl)sulfonyloxy]phenyl]pentan-3-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 87486185
5-[2-[2-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxypropoxy]propoxysulfonyl]-1-hydroxynaphthalene-2-diazonium
CID 59288687
5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101122105
5-[(4-ethenylphenyl)sulfamoyl]-1-hydroxynaphthalene-2-diazonium
CID 6454442
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 129035770

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?
The IUPAC name of 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium (CID 22892381) is 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium.
What is the SMILES notation for 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?
The canonical SMILES for 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium is CC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)c2cccc3c(O)c([N+]#N)ccc23)cc1.
What is the InChIKey of 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?
The InChIKey is WGFURROFIDWNHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2O6S/c1-21(2,3)20(25)28-13-7-9-14(10-8-13)29-30(26,27)18-6-4-5-16-15(18)11-12-17(23-22)19(16)24/h4-12H,1-3H3/p+1.
What are the key properties of 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium?
5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium has a molecular weight of 427.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium is sourced from PubChem (CID 22892381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).