disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate

C9H10N2Na2O9S3 — CID 59858299

IUPACdisodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
SMILESC/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H12N2O9S3.2Na/c1-10-11-8-3-2-7(6-9(8)23(15,16)17)22(13,14)5-4-18-21-20-19-12;;/h2-3,6,12H,4-5H2,1H3,(H,15,16,17);;/q;2*+1/p-2/b11-10+;;
InChIKeyCAVHHDWEKMZGEQ-BGNBUWATSA-L
MW432.37 g/mol
LogP-6.11
Rot. Bonds9

About disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate

disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate (PubChem CID 59858299) has the molecular formula C9H10N2Na2O9S3 and a molecular weight of 432.37 g/mol. Its IUPAC name is disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
PubChem CID59858299
Molecular FormulaC9H10N2Na2O9S3
Molecular Weight432.37 g/mol
Exact Mass431.93
IUPAC Namedisodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
SMILESC/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H12N2O9S3.2Na/c1-10-11-8-3-2-7(6-9(8)23(15,16)17)22(13,14)5-4-18-21-20-19-12;;/h2-3,6,12H,4-5H2,1H3,(H,15,16,17);;/q;2*+1/p-2/b11-10+;;
InChIKeyCAVHHDWEKMZGEQ-BGNBUWATSA-L
XLogP-6.11
TPSA166.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 5-6.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
The IUPAC name of disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate (CID 59858299) is disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate.
What is the SMILES notation for disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
The canonical SMILES for disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate is C/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
The InChIKey is CAVHHDWEKMZGEQ-BGNBUWATSA-L. The full InChI is InChI=1S/C9H12N2O9S3.2Na/c1-10-11-8-3-2-7(6-9(8)23(15,16)17)22(13,14)5-4-18-21-20-19-12;;/h2-3,6,12H,4-5H2,1H3,(H,15,16,17);;/q;2*+1/p-2/b11-10+;;.
What are the key properties of disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate has a molecular weight of 432.37 g/mol, XLogP of -6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate is sourced from PubChem (CID 59858299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).