3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid

C20H16N2O7S2 — CID 87324202

IUPAC3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid
SMILESO=S(=O)(O)C1c2ccccc2C=C(O)C1(/N=N/c1cccc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C20H16N2O7S2/c23-18-12-14-7-2-4-10-16(14)19(30(24,25)26)20(18,31(27,28)29)22-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-12,19,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyRVZDOMGQNKDCBN-QURGRASLSA-N
MW460.49 g/mol
LogP4.05
Rot. Bonds4

About 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid

3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid (PubChem CID 87324202) has the molecular formula C20H16N2O7S2 and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid
PubChem CID87324202
Molecular FormulaC20H16N2O7S2
Molecular Weight460.49 g/mol
Exact Mass460.04
IUPAC Name3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid
SMILESO=S(=O)(O)C1c2ccccc2C=C(O)C1(/N=N/c1cccc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C20H16N2O7S2/c23-18-12-14-7-2-4-10-16(14)19(30(24,25)26)20(18,31(27,28)29)22-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-12,19,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKeyRVZDOMGQNKDCBN-QURGRASLSA-N
XLogP4.05
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.05
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid?
The IUPAC name of 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid (CID 87324202) is 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid.
What is the SMILES notation for 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid?
The canonical SMILES for 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid is O=S(=O)(O)C1c2ccccc2C=C(O)C1(/N=N/c1cccc2ccccc12)S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid?
The InChIKey is RVZDOMGQNKDCBN-QURGRASLSA-N. The full InChI is InChI=1S/C20H16N2O7S2/c23-18-12-14-7-2-4-10-16(14)19(30(24,25)26)20(18,31(27,28)29)22-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-12,19,23H,(H,24,25,26)(H,27,28,29)/b22-21+.
What are the key properties of 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid?
3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid has a molecular weight of 460.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(naphthalen-1-yldiazenyl)-1H-naphthalene-1,2-disulfonic acid is sourced from PubChem (CID 87324202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).