2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid

C27H18N4O10S2 — CID 135980683

About 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid

2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid (PubChem CID 135980683) has the molecular formula C27H18N4O10S2 and a molecular weight of 622.59 g/mol. Its IUPAC name is 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
• PubChem CID: 135980683
• Molecular Formula: C27H18N4O10S2
• Molecular Weight: 622.59 g/mol
• Exact Mass: 622.05
• IUPAC Name: 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
• SMILES: O=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3cccc4ccccc34)c(O)c2c1O
• InChI: InChI=1S/C27H18N4O10S2/c32-25-22-15(12-20(42-41-40-36)23(25)30-28-18-11-5-7-14-6-1-2-8-16(14)18)13-21(43(37,38)39)24(26(22)33)31-29-19-10-4-3-9-17(19)27(34)35/h1-13,32-33,36H,(H,34,35)(H,37,38,39)/b30-28+,31-29+
• InChIKey: KEXJQXKVUJCJLK-FUEWEDNTSA-N
• XLogP: 7.61
• TPSA: 220.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid?

The IUPAC name of 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid (CID 135980683) is 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid.

What is the SMILES notation for 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid?

The canonical SMILES for 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid is O=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3cccc4ccccc34)c(O)c2c1O.

What is the InChIKey of 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid?

The InChIKey is KEXJQXKVUJCJLK-FUEWEDNTSA-N. The full InChI is InChI=1S/C27H18N4O10S2/c32-25-22-15(12-20(42-41-40-36)23(25)30-28-18-11-5-7-14-6-1-2-8-16(14)18)13-21(43(37,38)39)24(26(22)33)31-29-19-10-4-3-9-17(19)27(34)35/h1-13,32-33,36H,(H,34,35)(H,37,38,39)/b30-28+,31-29+.

What are the key properties of 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid?

2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid has a molecular weight of 622.59 g/mol, XLogP of 7.61, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135980683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).