7-diazenylnaphthalene-1,3,6-trisulfonic acid

C10H8N2O9S3 — CID 142234903

IUPAC7-diazenylnaphthalene-1,3,6-trisulfonic acid
SMILES[H]/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C10H8N2O9S3/c11-12-8-4-7-5(2-10(8)24(19,20)21)1-6(22(13,14)15)3-9(7)23(16,17)18/h1-4,11H,(H,13,14,15)(H,16,17,18)(H,19,20,21)/b12-11+
InChIKeyXQIAHMQBDWJPOI-VAWYXSNFSA-N
MW396.38 g/mol
LogP1.24
Rot. Bonds4

About 7-diazenylnaphthalene-1,3,6-trisulfonic acid

7-diazenylnaphthalene-1,3,6-trisulfonic acid (PubChem CID 142234903) has the molecular formula C10H8N2O9S3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 7-diazenylnaphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name7-diazenylnaphthalene-1,3,6-trisulfonic acid
PubChem CID142234903
Molecular FormulaC10H8N2O9S3
Molecular Weight396.38 g/mol
Exact Mass395.94
IUPAC Name7-diazenylnaphthalene-1,3,6-trisulfonic acid
SMILES[H]/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C10H8N2O9S3/c11-12-8-4-7-5(2-10(8)24(19,20)21)1-6(22(13,14)15)3-9(7)23(16,17)18/h1-4,11H,(H,13,14,15)(H,16,17,18)(H,19,20,21)/b12-11+
InChIKeyXQIAHMQBDWJPOI-VAWYXSNFSA-N
XLogP1.24
TPSA199.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
6-methyl-7-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343814
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 89201057
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
CID 166611301
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
2-hydroxynaphthalene-1,3,6-trisulfonic acid;7-hydroxynaphthalene-1,3,6-trisulfonic acid
CID 88606233
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 19734881

Frequently Asked Questions

What is the IUPAC name of 7-diazenylnaphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 7-diazenylnaphthalene-1,3,6-trisulfonic acid (CID 142234903) is 7-diazenylnaphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 7-diazenylnaphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 7-diazenylnaphthalene-1,3,6-trisulfonic acid is [H]/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 7-diazenylnaphthalene-1,3,6-trisulfonic acid?
The InChIKey is XQIAHMQBDWJPOI-VAWYXSNFSA-N. The full InChI is InChI=1S/C10H8N2O9S3/c11-12-8-4-7-5(2-10(8)24(19,20)21)1-6(22(13,14)15)3-9(7)23(16,17)18/h1-4,11H,(H,13,14,15)(H,16,17,18)(H,19,20,21)/b12-11+.
What are the key properties of 7-diazenylnaphthalene-1,3,6-trisulfonic acid?
7-diazenylnaphthalene-1,3,6-trisulfonic acid has a molecular weight of 396.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diazenylnaphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 142234903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).