3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid

C18H13N5O3S — CID 141358216

IUPAC3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid
SMILES[N-]=[N+]=Nc1c(/N=N/c2ccccc2)ccc(S(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C18H13N5O3S/c19-23-22-18-15(21-20-14-9-5-2-6-10-14)11-12-16(27(24,25)26)17(18)13-7-3-1-4-8-13/h1-12H,(H,24,25,26)/b21-20+
InChIKeyCNHPDHPJZRIKHP-QZQOTICOSA-N
MW379.40 g/mol
LogP5.96
Rot. Bonds5

About 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid

3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid (PubChem CID 141358216) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid
PubChem CID141358216
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid
SMILES[N-]=[N+]=Nc1c(/N=N/c2ccccc2)ccc(S(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C18H13N5O3S/c19-23-22-18-15(21-20-14-9-5-2-6-10-14)11-12-16(27(24,25)26)17(18)13-7-3-1-4-8-13/h1-12H,(H,24,25,26)/b21-20+
InChIKeyCNHPDHPJZRIKHP-QZQOTICOSA-N
XLogP5.96
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(azidodiazenyl)-2-phenylbenzenesulfonic acid
CID 141442999
2-(2-azido-3-phenyldiazenylphenyl)phenol
CID 174563516
1-[4-[(2-azido-3-phenylphenyl)diazenyl]phenyl]ethanone
CID 141272369
5-phenyldiazenylbenzene-1,2,3,4-tetrasulfonic acid
CID 178182870
3-[(3-hydroxy-2-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 137218994
potassium;(2-azido-3-phenylphenyl)-(4-nitrophenyl)diazene;ethanol;hydroxide
CID 174886147
3-[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136771585
5-hydroxy-2-phenyldiazenylbenzenesulfonamide
CID 137184602
5-ethoxy-2-[(4-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019151
3-chloro-2-phenylbenzenesulfonic acid
CID 54507114
2-hydroxybenzoic acid;4-hydroxy-2,3-diphenylbenzenesulfonic acid
CID 160857482
2-azido-4-methylbenzenesulfonic acid
CID 21159589

Frequently Asked Questions

What is the IUPAC name of 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid?
The IUPAC name of 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid (CID 141358216) is 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid.
What is the SMILES notation for 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid?
The canonical SMILES for 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid is [N-]=[N+]=Nc1c(/N=N/c2ccccc2)ccc(S(=O)(=O)O)c1-c1ccccc1.
What is the InChIKey of 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid?
The InChIKey is CNHPDHPJZRIKHP-QZQOTICOSA-N. The full InChI is InChI=1S/C18H13N5O3S/c19-23-22-18-15(21-20-14-9-5-2-6-10-14)11-12-16(27(24,25)26)17(18)13-7-3-1-4-8-13/h1-12H,(H,24,25,26)/b21-20+.
What are the key properties of 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid?
3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid has a molecular weight of 379.40 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid is sourced from PubChem (CID 141358216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).