5-azidosulfonyl-2-azidosulfonyloxybenzoic acid

C7H4N6O7S2 — CID 88815060

IUPAC5-azidosulfonyl-2-azidosulfonyloxybenzoic acid
SMILES[N-]=[N+]=NS(=O)(=O)Oc1ccc(S(=O)(=O)N=[N+]=[N-])cc1C(=O)O
InChIInChI=1S/C7H4N6O7S2/c8-10-12-21(16,17)4-1-2-6(5(3-4)7(14)15)20-22(18,19)13-11-9/h1-3H,(H,14,15)
InChIKeyYWZWSMVDSFWGRY-UHFFFAOYSA-N
MW348.28 g/mol
LogP1.32
Rot. Bonds6

About 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid

5-azidosulfonyl-2-azidosulfonyloxybenzoic acid (PubChem CID 88815060) has the molecular formula C7H4N6O7S2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid.

Molecular Properties

Compound Name5-azidosulfonyl-2-azidosulfonyloxybenzoic acid
PubChem CID88815060
Molecular FormulaC7H4N6O7S2
Molecular Weight348.28 g/mol
Exact Mass347.96
IUPAC Name5-azidosulfonyl-2-azidosulfonyloxybenzoic acid
SMILES[N-]=[N+]=NS(=O)(=O)Oc1ccc(S(=O)(=O)N=[N+]=[N-])cc1C(=O)O
InChIInChI=1S/C7H4N6O7S2/c8-10-12-21(16,17)4-1-2-6(5(3-4)7(14)15)20-22(18,19)13-11-9/h1-3H,(H,14,15)
InChIKeyYWZWSMVDSFWGRY-UHFFFAOYSA-N
XLogP1.32
TPSA212.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid?
The IUPAC name of 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid (CID 88815060) is 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid.
What is the SMILES notation for 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid?
The canonical SMILES for 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid is [N-]=[N+]=NS(=O)(=O)Oc1ccc(S(=O)(=O)N=[N+]=[N-])cc1C(=O)O.
What is the InChIKey of 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid?
The InChIKey is YWZWSMVDSFWGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N6O7S2/c8-10-12-21(16,17)4-1-2-6(5(3-4)7(14)15)20-22(18,19)13-11-9/h1-3H,(H,14,15).
What are the key properties of 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid?
5-azidosulfonyl-2-azidosulfonyloxybenzoic acid has a molecular weight of 348.28 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azidosulfonyl-2-azidosulfonyloxybenzoic acid is sourced from PubChem (CID 88815060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).