7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate

C8H8N3O4S- — CID 102465984

IUPAC7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate
SMILESCN(C)c1ccc(S(=O)(=O)[O-])c2nonc12
InChIInChI=1S/C8H9N3O4S/c1-11(2)5-3-4-6(16(12,13)14)8-7(5)9-15-10-8/h3-4H,1-2H3,(H,12,13,14)/p-1
InChIKeyULXJWWRNEYTZDX-UHFFFAOYSA-M
MW242.24 g/mol
LogP0.19
Rot. Bonds2

About 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate

7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate (PubChem CID 102465984) has the molecular formula C8H8N3O4S- and a molecular weight of 242.24 g/mol. Its IUPAC name is 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate.

Molecular Properties

Compound Name7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate
PubChem CID102465984
Molecular FormulaC8H8N3O4S-
Molecular Weight242.24 g/mol
Exact Mass242.02
IUPAC Name7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate
SMILESCN(C)c1ccc(S(=O)(=O)[O-])c2nonc12
InChIInChI=1S/C8H9N3O4S/c1-11(2)5-3-4-6(16(12,13)14)8-7(5)9-15-10-8/h3-4H,1-2H3,(H,12,13,14)/p-1
InChIKeyULXJWWRNEYTZDX-UHFFFAOYSA-M
XLogP0.19
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate?
The IUPAC name of 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate (CID 102465984) is 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate.
What is the SMILES notation for 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate?
The canonical SMILES for 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate is CN(C)c1ccc(S(=O)(=O)[O-])c2nonc12.
What is the InChIKey of 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate?
The InChIKey is ULXJWWRNEYTZDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9N3O4S/c1-11(2)5-3-4-6(16(12,13)14)8-7(5)9-15-10-8/h3-4H,1-2H3,(H,12,13,14)/p-1.
What are the key properties of 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate?
7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate has a molecular weight of 242.24 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2,1,3-benzoxadiazole-4-sulfonate is sourced from PubChem (CID 102465984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).