4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene

C19H17N3O5S — CID 174911853

IUPAC4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
SMILESCc1ccc(S(=O)(=O)O)cc1.O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C12H9N3O2.C7H8O3S/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/b14-13+;
InChIKeyZUAAQOVSQKCQAJ-IERUDJENSA-N
MW399.43 g/mol
LogP5.25
Rot. Bonds4

About 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene

4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene (PubChem CID 174911853) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
PubChem CID174911853
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
SMILESCc1ccc(S(=O)(=O)O)cc1.O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C12H9N3O2.C7H8O3S/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/b14-13+;
InChIKeyZUAAQOVSQKCQAJ-IERUDJENSA-N
XLogP5.25
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-phenyldiazene
CID 17222
4-nitrobenzenesulfonic acid
CID 160847002
benzene;4-methylbenzenesulfonic acid
CID 22637252
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
4-methylbenzenesulfonic acid
CID 157221593
benzamide;4-nitrobenzenesulfonic acid
CID 131869489
azulene;4-methylbenzenesulfonic acid
CID 172756596
2-methyl-6-[(4-nitrophenyl)diazenyl]phenol
CID 135789847
N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
CID 163339519
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene?
The IUPAC name of 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene (CID 174911853) is 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene?
The canonical SMILES for 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene is Cc1ccc(S(=O)(=O)O)cc1.O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene?
The InChIKey is ZUAAQOVSQKCQAJ-IERUDJENSA-N. The full InChI is InChI=1S/C12H9N3O2.C7H8O3S/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/b14-13+;.
What are the key properties of 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene?
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene has a molecular weight of 399.43 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene is sourced from PubChem (CID 174911853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).