disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

C15H16N4Na2O10S3 — CID 59836876

About disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 59836876) has the molecular formula C15H16N4Na2O10S3 and a molecular weight of 554.49 g/mol. Its IUPAC name is disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• PubChem CID: 59836876
• Molecular Formula: C15H16N4Na2O10S3
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.98
• IUPAC Name: disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• SMILES: COc1ccc(S(=O)(=O)CCOSOO[O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c(N)cc1N.[Na+].[Na+]
• InChI: InChI=1S/C15H18N4O10S3.2Na/c1-26-14-3-2-9(31(21,22)5-4-27-30-29-28-20)6-13(14)19-18-12-8-15(32(23,24)25)11(17)7-10(12)16;;/h2-3,6-8,20H,4-5,16-17H2,1H3,(H,23,24,25);;/q;2*+1/p-2/b19-18+
• InChIKey: KOXFPWCVMFJRMJ-BUFQOAPZSA-L
• XLogP: -5.24
• TPSA: 228.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The IUPAC name of disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (CID 59836876) is disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is COc1ccc(S(=O)(=O)CCOSOO[O-])cc1/N=N/c1cc(S(=O)(=O)[O-])c(N)cc1N.[Na+].[Na+].

What is the InChIKey of disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The InChIKey is KOXFPWCVMFJRMJ-BUFQOAPZSA-L. The full InChI is InChI=1S/C15H18N4O10S3.2Na/c1-26-14-3-2-9(31(21,22)5-4-27-30-29-28-20)6-13(14)19-18-12-8-15(32(23,24)25)11(17)7-10(12)16;;/h2-3,6-8,20H,4-5,16-17H2,1H3,(H,23,24,25);;/q;2*+1/p-2/b19-18+;;.

What are the key properties of disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 554.49 g/mol, XLogP of -5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 59836876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).