trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate

C27H17F2N8Na3O10S3 — CID 135961692

About trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate

trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate (PubChem CID 135961692) has the molecular formula C27H17F2N8Na3O10S3 and a molecular weight of 816.65 g/mol. Its IUPAC name is trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate
• PubChem CID: 135961692
• Molecular Formula: C27H17F2N8Na3O10S3
• Molecular Weight: 816.65 g/mol
• Exact Mass: 815.99
• IUPAC Name: trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])CNc1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)[O-])c(SOO[O-])cc2c1/N=N/c1cccc(Nc2cc(F)nc(F)n2)c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H20F2N8O10S3.3Na/c28-22-12-23(33-27(29)32-22)31-14-4-3-5-15(10-14)34-36-24-17-11-20(48-47-46-39)25(37-35-18-6-1-2-7-21(18)50(43,44)45)26(38)16(17)8-9-19(24)30-13-49(40,41)42;;;/h1-12,30,38-39H,13H2,(H,31,32,33)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3/b36-34+,37-35+
• InChIKey: KGCIROMOBRLRCU-OESBJFCKSA-K
• XLogP: -3.75
• TPSA: 275.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.65
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate?

The IUPAC name of trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate (CID 135961692) is trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate.

What is the SMILES notation for trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate?

The canonical SMILES for trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate is O=S(=O)([O-])CNc1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)[O-])c(SOO[O-])cc2c1/N=N/c1cccc(Nc2cc(F)nc(F)n2)c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate?

The InChIKey is KGCIROMOBRLRCU-OESBJFCKSA-K. The full InChI is InChI=1S/C27H20F2N8O10S3.3Na/c28-22-12-23(33-27(29)32-22)31-14-4-3-5-15(10-14)34-36-24-17-11-20(48-47-46-39)25(37-35-18-6-1-2-7-21(18)50(43,44)45)26(38)16(17)8-9-19(24)30-13-49(40,41)42;;;/h1-12,30,38-39H,13H2,(H,31,32,33)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3/b36-34+,37-35+;;;.

What are the key properties of trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate?

trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate has a molecular weight of 816.65 g/mol, XLogP of -3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 135961692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).