5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid

C21H19N6O3S+ — CID 160787115

IUPAC5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(-n3nc(-c4ccccc4)n[n+]3C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C21H18N6O3S/c1-15-8-10-17(11-9-15)22-23-18-12-13-19(20(14-18)31(28,29)30)27-25-21(24-26(27)2)16-6-4-3-5-7-16/h3-14H,1-2H3/p+1/b23-22+
InChIKeyBGPJVUZIQIXPHG-GHVJWSGMSA-O
MW435.49 g/mol
LogP3.73
Rot. Bonds5

About 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid

5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid (PubChem CID 160787115) has the molecular formula C21H19N6O3S+ and a molecular weight of 435.49 g/mol. Its IUPAC name is 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid
PubChem CID160787115
Molecular FormulaC21H19N6O3S+
Molecular Weight435.49 g/mol
Exact Mass435.12
IUPAC Name5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(-n3nc(-c4ccccc4)n[n+]3C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C21H18N6O3S/c1-15-8-10-17(11-9-15)22-23-18-12-13-19(20(14-18)31(28,29)30)27-25-21(24-26(27)2)16-6-4-3-5-7-16/h3-14H,1-2H3/p+1/b23-22+
InChIKeyBGPJVUZIQIXPHG-GHVJWSGMSA-O
XLogP3.73
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid?
The IUPAC name of 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid (CID 160787115) is 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid.
What is the SMILES notation for 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid?
The canonical SMILES for 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid is Cc1ccc(/N=N/c2ccc(-n3nc(-c4ccccc4)n[n+]3C)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid?
The InChIKey is BGPJVUZIQIXPHG-GHVJWSGMSA-O. The full InChI is InChI=1S/C21H18N6O3S/c1-15-8-10-17(11-9-15)22-23-18-12-13-19(20(14-18)31(28,29)30)27-25-21(24-26(27)2)16-6-4-3-5-7-16/h3-14H,1-2H3/p+1/b23-22+.
What are the key properties of 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid?
5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid has a molecular weight of 435.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)diazenyl]-2-(3-methyl-5-phenyltetrazol-3-ium-2-yl)benzenesulfonic acid is sourced from PubChem (CID 160787115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).