3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide

C12H6N12O9S4 — CID 88520484

IUPAC3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1cccc(Oc2cccc(S(=O)(=O)N=[N+]=[N-])c2S(=O)(=O)N=[N+]=[N-])c1S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C12H6N12O9S4/c13-17-21-34(25,26)9-5-1-3-7(11(9)36(29,30)23-19-15)33-8-4-2-6-10(35(27,28)22-18-14)12(8)37(31,32)24-20-16/h1-6H
InChIKeyPSQBUBRICAUYFO-UHFFFAOYSA-N
MW590.52 g/mol
LogP3.47
Rot. Bonds10

About 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide

3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide (PubChem CID 88520484) has the molecular formula C12H6N12O9S4 and a molecular weight of 590.52 g/mol. Its IUPAC name is 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide.

Molecular Properties

Compound Name3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide
PubChem CID88520484
Molecular FormulaC12H6N12O9S4
Molecular Weight590.52 g/mol
Exact Mass589.93
IUPAC Name3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1cccc(Oc2cccc(S(=O)(=O)N=[N+]=[N-])c2S(=O)(=O)N=[N+]=[N-])c1S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C12H6N12O9S4/c13-17-21-34(25,26)9-5-1-3-7(11(9)36(29,30)23-19-15)33-8-4-2-6-10(35(27,28)22-18-14)12(8)37(31,32)24-20-16/h1-6H
InChIKeyPSQBUBRICAUYFO-UHFFFAOYSA-N
XLogP3.47
TPSA340.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide?
The IUPAC name of 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide (CID 88520484) is 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide.
What is the SMILES notation for 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide?
The canonical SMILES for 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide is [N-]=[N+]=NS(=O)(=O)c1cccc(Oc2cccc(S(=O)(=O)N=[N+]=[N-])c2S(=O)(=O)N=[N+]=[N-])c1S(=O)(=O)N=[N+]=[N-].
What is the InChIKey of 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide?
The InChIKey is PSQBUBRICAUYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N12O9S4/c13-17-21-34(25,26)9-5-1-3-7(11(9)36(29,30)23-19-15)33-8-4-2-6-10(35(27,28)22-18-14)12(8)37(31,32)24-20-16/h1-6H.
What are the key properties of 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide?
3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide has a molecular weight of 590.52 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(azidosulfonyl)phenoxy]-1-N,2-N-didiazobenzene-1,2-disulfonamide is sourced from PubChem (CID 88520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).