oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate

C28H30N5Na2O17S6+ — CID 158155251

About oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate

oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate (PubChem CID 158155251) has the molecular formula C28H30N5Na2O17S6+ and a molecular weight of 946.95 g/mol. Its IUPAC name is oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate
• PubChem CID: 158155251
• Molecular Formula: C28H30N5Na2O17S6+
• Molecular Weight: 946.95 g/mol
• Exact Mass: 945.98
• IUPAC Name: oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate
• SMILES: CS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc([S-](=O)=O)c(/N=N/c4ccc(S(=O)(=O)CCOS(C)(=O)=O)cc4)c(O)c3c2N)cc1.[Na+].[Na+].[OH3+]
• InChI: InChI=1S/C28H28N5O16S6.2Na.H2O/c1-51(37,38)48-11-13-53(41,42)20-7-3-18(4-8-20)30-32-26-22(50(35)36)15-17-16-23(55(45,46)47)27(25(29)24(17)28(26)34)33-31-19-5-9-21(10-6-19)54(43,44)14-12-49-52(2,39)40;;;/h3-10,15-16,34H,11-14,29H2,1-2H3,(H,45,46,47);;;1H2/q-1;2*+1;/b32-30+,33-31+
• InChIKey: YQZBRVYKKZBFDI-SYOZAWHTSA-N
• XLogP: -3.88
• TPSA: 375.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.95
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate?

The IUPAC name of oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate (CID 158155251) is oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate.

What is the SMILES notation for oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate?

The canonical SMILES for oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate is CS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc([S-](=O)=O)c(/N=N/c4ccc(S(=O)(=O)CCOS(C)(=O)=O)cc4)c(O)c3c2N)cc1.[Na+].[Na+].[OH3+].

What is the InChIKey of oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate?

The InChIKey is YQZBRVYKKZBFDI-SYOZAWHTSA-N. The full InChI is InChI=1S/C28H28N5O16S6.2Na.H2O/c1-51(37,38)48-11-13-53(41,42)20-7-3-18(4-8-20)30-32-26-22(50(35)36)15-17-16-23(55(45,46)47)27(25(29)24(17)28(26)34)33-31-19-5-9-21(10-6-19)54(43,44)14-12-49-52(2,39)40;;;/h3-10,15-16,34H,11-14,29H2,1-2H3,(H,45,46,47);;;1H2/q-1;2*+1;/b32-30+,33-31+;;;.

What are the key properties of oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate?

oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate has a molecular weight of 946.95 g/mol, XLogP of -3.88, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate is sourced from PubChem (CID 158155251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).