phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C20H19N3O3S — CID 174736148

IUPACphenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C20H19N3O3S/c1-23(2)18-12-8-16(9-13-18)21-22-17-10-14-20(15-11-17)27(24,25)26-19-6-4-3-5-7-19/h3-15H,1-2H3/b22-21+
InChIKeyYONIYFRKQXDVRC-QURGRASLSA-N
MW381.46 g/mol
LogP4.94
Rot. Bonds6

About phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 174736148) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID174736148
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namephenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C20H19N3O3S/c1-23(2)18-12-8-16(9-13-18)21-22-17-10-14-20(15-11-17)27(24,25)26-19-6-4-3-5-7-19/h3-15H,1-2H3/b22-21+
InChIKeyYONIYFRKQXDVRC-QURGRASLSA-N
XLogP4.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 174736148) is phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is YONIYFRKQXDVRC-QURGRASLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-23(2)18-12-8-16(9-13-18)21-22-17-10-14-20(15-11-17)27(24,25)26-19-6-4-3-5-7-19/h3-15H,1-2H3/b22-21+.
What are the key properties of phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 381.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 174736148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).