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

C17H17N3O7S2 — CID 136635916

IUPACethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCC.O=S(=O)(O)c1cc2cc(SOOO)ccc2c(/N=N/c2ccccn2)c1O
InChIInChI=1S/C15H11N3O7S2.C2H6/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;1-2/h1-8,19-20H,(H,21,22,23);1-2H3/b18-17+;
InChIKeyWAEMJTWXZOETQF-ZAGWXBKKSA-N
MW439.47 g/mol
LogP5.06
Rot. Bonds6

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

ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 136635916) has the molecular formula C17H17N3O7S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Nameethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID136635916
Molecular FormulaC17H17N3O7S2
Molecular Weight439.47 g/mol
Exact Mass439.05
IUPAC Nameethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCC.O=S(=O)(O)c1cc2cc(SOOO)ccc2c(/N=N/c2ccccn2)c1O
InChIInChI=1S/C15H11N3O7S2.C2H6/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;1-2/h1-8,19-20H,(H,21,22,23);1-2H3/b18-17+;
InChIKeyWAEMJTWXZOETQF-ZAGWXBKKSA-N
XLogP5.06
TPSA150.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.06
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'}

Analyze ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-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

5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;naphthalene-2-sulfonic acid
CID 164624948
4-Hydroxy-3-[2-(2-pyridinyl)diazenyl]-1-naphthalenesulfonic acid
CID 82725
2-Naphthalenesulfonic acid, 6-hydroxy-5-(2-pyridinylazo)-
CID 136026393
3-Oxo-4-[2-(quinolin-8-yl)hydrazinylidene]-3,4-dihydronaphthalene-2,7-disulfonic acid
CID 3270603
5-[(5-Bromo-2-pyridinyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 136048636
Copper(II) 2-(2-pyridylazo)-1-naphthol-4-sulfonate
CID 163409676
2-Naphthalenesulfonamide, 5-hydroxy-6-[2-(2-pyridinyl)diazenyl]-
CID 136665583
1-naphthalenesulfonamide, N-(1,1-dimethylethyl)-4-hydroxy-3-[2-(2-pyridinyl)diazenyl]-
CID 136666148
1-Naphthalenesulfonamide, 4-hydroxy-3-[2-(4-methyl-2-pyridinyl)diazenyl]-
CID 136666309
1-Hydroxy-3-(pyridin-2-yldiazenyl)naphthalene-2-sulfonic acid
CID 19933584
8-Hydroxy-5-methylquinoline-7-sulfonic acid
CID 20336124
2(2-Pyridylazo) chromotropic acid
CID 135673455

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 136635916) is ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is CC.O=S(=O)(O)c1cc2cc(SOOO)ccc2c(/N=N/c2ccccn2)c1O.
What is the InChIKey of ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is WAEMJTWXZOETQF-ZAGWXBKKSA-N. The full InChI is InChI=1S/C15H11N3O7S2.C2H6/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;1-2/h1-8,19-20H,(H,21,22,23);1-2H3/b18-17+;.
What are the key properties of ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 439.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-4-(pyridin-2-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 136635916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).