disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

C17H17N3Na2O10S3 — CID 59858344

About disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 59858344) has the molecular formula C17H17N3Na2O10S3 and a molecular weight of 565.52 g/mol. Its IUPAC name is disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• PubChem CID: 59858344
• Molecular Formula: C17H17N3Na2O10S3
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.99
• IUPAC Name: disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• SMILES: CC(=O)Nc1cc(C)c(S(=O)(=O)[O-])cc1/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1.[Na+].[Na+]
• InChI: InChI=1S/C17H19N3O10S3.2Na/c1-11-9-15(18-12(2)21)16(10-17(11)33(25,26)27)20-19-13-3-5-14(6-4-13)32(23,24)8-7-28-31-30-29-22;;/h3-6,9-10,22H,7-8H2,1-2H3,(H,18,21)(H,25,26,27);;/q;2*+1/p-2/b20-19+
• InChIKey: RFIHCQQEDMDPPZ-LLIZZRELSA-L
• XLogP: -4.14
• TPSA: 195.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

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

The IUPAC name of disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (CID 59858344) is disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

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

The canonical SMILES for disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is CC(=O)Nc1cc(C)c(S(=O)(=O)[O-])cc1/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1.[Na+].[Na+].

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

The InChIKey is RFIHCQQEDMDPPZ-LLIZZRELSA-L. The full InChI is InChI=1S/C17H19N3O10S3.2Na/c1-11-9-15(18-12(2)21)16(10-17(11)33(25,26)27)20-19-13-3-5-14(6-4-13)32(23,24)8-7-28-31-30-29-22;;/h3-6,9-10,22H,7-8H2,1-2H3,(H,18,21)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;.

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

disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 565.52 g/mol, XLogP of -4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 59858344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).