3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C15H11N3O7S2 — CID 135990441

IUPAC3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2cc(SOOO)ccc2c(/N=N/c2ccccn2)c1O
InChIInChI=1S/C15H11N3O7S2/c19-15-12(27(21,22)23)8-9-7-10(26-25-24-20)4-5-11(9)14(15)18-17-13-3-1-2-6-16-13/h1-8,19-20H,(H,21,22,23)/b18-17+
InChIKeyJHPDIAJDPBTVQA-ISLYRVAYSA-N
MW409.40 g/mol
LogP4.03
Rot. Bonds6

About 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135990441) has the molecular formula C15H11N3O7S2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID135990441
Molecular FormulaC15H11N3O7S2
Molecular Weight409.40 g/mol
Exact Mass409.00
IUPAC Name3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2cc(SOOO)ccc2c(/N=N/c2ccccn2)c1O
InChIInChI=1S/C15H11N3O7S2/c19-15-12(27(21,22)23)8-9-7-10(26-25-24-20)4-5-11(9)14(15)18-17-13-3-1-2-6-16-13/h1-8,19-20H,(H,21,22,23)/b18-17+
InChIKeyJHPDIAJDPBTVQA-ISLYRVAYSA-N
XLogP4.03
TPSA150.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135990441) is 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is O=S(=O)(O)c1cc2cc(SOOO)ccc2c(/N=N/c2ccccn2)c1O.
What is the InChIKey of 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is JHPDIAJDPBTVQA-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H11N3O7S2/c19-15-12(27(21,22)23)8-9-7-10(26-25-24-20)4-5-11(9)14(15)18-17-13-3-1-2-6-16-13/h1-8,19-20H,(H,21,22,23)/b18-17+.
What are the key properties of 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 409.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135990441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).