8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid

C16H13N3O4S2 — CID 136704038

IUPAC8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
SMILESCSc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
InChIInChI=1S/C16H13N3O4S2/c1-24-13-7-3-2-6-11(13)18-19-12-9-14(25(21,22)23)10-5-4-8-17-15(10)16(12)20/h2-9,20H,1H3,(H,21,22,23)/b19-18+
InChIKeyXNHBQVSZNBINMH-VHEBQXMUSA-N
MW375.43 g/mol
LogP4.32
Rot. Bonds4

About 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid

8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid (PubChem CID 136704038) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
PubChem CID136704038
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
SMILESCSc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
InChIInChI=1S/C16H13N3O4S2/c1-24-13-7-3-2-6-11(13)18-19-12-9-14(25(21,22)23)10-5-4-8-17-15(10)16(12)20/h2-9,20H,1H3,(H,21,22,23)/b19-18+
InChIKeyXNHBQVSZNBINMH-VHEBQXMUSA-N
XLogP4.32
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
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'}

Analyze 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxy-7-[(2,3,4,5,6-pentafluorophenyl)diazenyl]quinoline-5-sulfonic acid
CID 135974849
5-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-1-sulfinate
CID 137142938
CID 135788850
CID 135788850
7-[(3,5-dichloro-2-pyridinyl)diazenyl]-8-hydroxyquinoline-5-sulfonic acid
CID 136823052
8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid
CID 135974886
4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
CID 135794649
CID 173241757
CID 173241757
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
copper;tetrakis(N-ethylethanamine);bis(8-hydroxy-5-sulfoquinoline-7-sulfonate)
CID 118855960
8-nitrosoquinoline-5-sulfonic acid
CID 121342160
8-hydroxy-7-[(E)-[[(E)-4-[(2E)-2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]hydrazinyl]-4-oxobut-2-enoyl]hydrazinylidene]methyl]quinoline-5-sulfonic acid
CID 135484900
8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
CID 135499365

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid?
The IUPAC name of 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid (CID 136704038) is 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid.
What is the SMILES notation for 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid?
The canonical SMILES for 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid is CSc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O.
What is the InChIKey of 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid?
The InChIKey is XNHBQVSZNBINMH-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-24-13-7-3-2-6-11(13)18-19-12-9-14(25(21,22)23)10-5-4-8-17-15(10)16(12)20/h2-9,20H,1H3,(H,21,22,23)/b19-18+.
What are the key properties of 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid?
8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid has a molecular weight of 375.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid is sourced from PubChem (CID 136704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).