(4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate

C13H9N3O6S — CID 177379048

IUPAC(4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESNS(=O)(=O)c1ccc(OC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C13H9N3O6S/c14-23(19,20)10-4-2-9(3-5-10)21-13(17)8-1-6-12-11(7-8)15-22-16(12)18/h1-7H,(H2,14,19,20)
InChIKeyOGAQHUWITMWHSL-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.33
Rot. Bonds3

About (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate

(4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (PubChem CID 177379048) has the molecular formula C13H9N3O6S and a molecular weight of 335.30 g/mol. Its IUPAC name is (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.

Molecular Properties

Compound Name(4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
PubChem CID177379048
Molecular FormulaC13H9N3O6S
Molecular Weight335.30 g/mol
Exact Mass335.02
IUPAC Name(4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESNS(=O)(=O)c1ccc(OC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C13H9N3O6S/c14-23(19,20)10-4-2-9(3-5-10)21-13(17)8-1-6-12-11(7-8)15-22-16(12)18/h1-7H,(H2,14,19,20)
InChIKeyOGAQHUWITMWHSL-UHFFFAOYSA-N
XLogP0.33
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
(2-Oxochromen-6-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379056
3-(2-Oxochromen-6-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379059
[3-(Trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate
CID 2823003
(2,3-Difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823004
Phenyl 1-(4-methylphenyl)sulfonylbenzotriazole-5-carboxylate
CID 10178667
(3-Methylphenyl) 2,1,3-benzothiadiazole-5-carboxylate
CID 125738414

Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The IUPAC name of (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (CID 177379048) is (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.
What is the SMILES notation for (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The canonical SMILES for (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is NS(=O)(=O)c1ccc(OC(=O)c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The InChIKey is OGAQHUWITMWHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6S/c14-23(19,20)10-4-2-9(3-5-10)21-13(17)8-1-6-12-11(7-8)15-22-16(12)18/h1-7H,(H2,14,19,20).
What are the key properties of (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
(4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate has a molecular weight of 335.30 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is sourced from PubChem (CID 177379048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).