8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid

C14H10N4O6S — CID 153048353

IUPAC8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=C1NC(=O)C(/N=N/c2cccc3cccc(S(=O)(=O)O)c23)C(=O)N1
InChIInChI=1S/C14H10N4O6S/c19-12-11(13(20)16-14(21)15-12)18-17-8-5-1-3-7-4-2-6-9(10(7)8)25(22,23)24/h1-6,11H,(H,22,23,24)(H2,15,16,19,20,21)/b18-17+
InChIKeyVHBHZFOKJYXBFP-ISLYRVAYSA-N
MW362.32 g/mol
LogP0.90
Rot. Bonds3

About 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid

8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 153048353) has the molecular formula C14H10N4O6S and a molecular weight of 362.32 g/mol. Its IUPAC name is 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID153048353
Molecular FormulaC14H10N4O6S
Molecular Weight362.32 g/mol
Exact Mass362.03
IUPAC Name8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESO=C1NC(=O)C(/N=N/c2cccc3cccc(S(=O)(=O)O)c23)C(=O)N1
InChIInChI=1S/C14H10N4O6S/c19-12-11(13(20)16-14(21)15-12)18-17-8-5-1-3-7-4-2-6-9(10(7)8)25(22,23)24/h1-6,11H,(H,22,23,24)(H2,15,16,19,20,21)/b18-17+
InChIKeyVHBHZFOKJYXBFP-ISLYRVAYSA-N
XLogP0.90
TPSA154.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7,8-diaminonaphthalene-1-sulfonic acid
CID 82254374
CID 170854368
CID 170854368
3-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 88516198
2-aminonaphthalene-1,8-disulfonic acid
CID 101310221
8-[(4-chlorophenyl)methylideneamino]naphthalene-1-sulfonic acid
CID 71430392
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
8-hydroxy-7-nitrosonaphthalene-1-sulfonic acid
CID 23422680
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
8-amino-5-[(4-aminonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 148653145
dibenzothiophene-1,9-disulfonic acid
CID 90970475
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
8-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
CID 71430393

Frequently Asked Questions

What is the IUPAC name of 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid (CID 153048353) is 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid is O=C1NC(=O)C(/N=N/c2cccc3cccc(S(=O)(=O)O)c23)C(=O)N1.
What is the InChIKey of 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is VHBHZFOKJYXBFP-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H10N4O6S/c19-12-11(13(20)16-14(21)15-12)18-17-8-5-1-3-7-4-2-6-9(10(7)8)25(22,23)24/h1-6,11H,(H,22,23,24)(H2,15,16,19,20,21)/b18-17+.
What are the key properties of 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid?
8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 362.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 153048353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).