5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid

C31H24N6O12S4 — CID 58880546

About 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid

5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 58880546) has the molecular formula C31H24N6O12S4 and a molecular weight of 800.83 g/mol. Its IUPAC name is 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 58880546
• Molecular Formula: C31H24N6O12S4
• Molecular Weight: 800.83 g/mol
• Exact Mass: 800.03
• IUPAC Name: 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)CNc1ccc(/N=N/c2ccc(C=Cc3ccc(-n4nc5cc(SOOO)c6ccccc6c5n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
• InChI: InChI=1S/C31H24N6O12S4/c38-48-49-50-28-17-27-31(26-4-2-1-3-25(26)28)36-37(35-27)24-14-8-20(30(16-24)53(45,46)47)6-5-19-7-9-23(15-29(19)52(42,43)44)34-33-22-12-10-21(11-13-22)32-18-51(39,40)41/h1-17,32,38H,18H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b6-5?,34-33+
• InChIKey: XFVREYXJCLSLMR-ACOBRAGZSA-N
• XLogP: 6.34
• TPSA: 269.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.83
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid (CID 58880546) is 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)CNc1ccc(/N=N/c2ccc(C=Cc3ccc(-n4nc5cc(SOOO)c6ccccc6c5n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.

What is the InChIKey of 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid?

The InChIKey is XFVREYXJCLSLMR-ACOBRAGZSA-N. The full InChI is InChI=1S/C31H24N6O12S4/c38-48-49-50-28-17-27-31(26-4-2-1-3-25(26)28)36-37(35-27)24-14-8-20(30(16-24)53(45,46)47)6-5-19-7-9-23(15-29(19)52(42,43)44)34-33-22-12-10-21(11-13-22)32-18-51(39,40)41/h1-17,32,38H,18H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b6-5?,34-33+.

What are the key properties of 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid?

5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 800.83 g/mol, XLogP of 6.34, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 58880546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).