7-methyl-2,1,3-benzoxadiazole-4-sulfonate

C7H5N2O4S- — CID 102465990

IUPAC7-methyl-2,1,3-benzoxadiazole-4-sulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c2nonc12
InChIInChI=1S/C7H6N2O4S/c1-4-2-3-5(14(10,11)12)7-6(4)8-13-9-7/h2-3H,1H3,(H,10,11,12)/p-1
InChIKeyZYFGTFXGAFQTKD-UHFFFAOYSA-M
MW213.19 g/mol
LogP0.44
Rot. Bonds1

About 7-methyl-2,1,3-benzoxadiazole-4-sulfonate

7-methyl-2,1,3-benzoxadiazole-4-sulfonate (PubChem CID 102465990) has the molecular formula C7H5N2O4S- and a molecular weight of 213.19 g/mol. Its IUPAC name is 7-methyl-2,1,3-benzoxadiazole-4-sulfonate.

Molecular Properties

Compound Name7-methyl-2,1,3-benzoxadiazole-4-sulfonate
PubChem CID102465990
Molecular FormulaC7H5N2O4S-
Molecular Weight213.19 g/mol
Exact Mass213.00
IUPAC Name7-methyl-2,1,3-benzoxadiazole-4-sulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c2nonc12
InChIInChI=1S/C7H6N2O4S/c1-4-2-3-5(14(10,11)12)7-6(4)8-13-9-7/h2-3H,1H3,(H,10,11,12)/p-1
InChIKeyZYFGTFXGAFQTKD-UHFFFAOYSA-M
XLogP0.44
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methyl-2,1,3-benzoxadiazole-4-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,1,3-benzoxadiazole-4-sulfonate?
The IUPAC name of 7-methyl-2,1,3-benzoxadiazole-4-sulfonate (CID 102465990) is 7-methyl-2,1,3-benzoxadiazole-4-sulfonate.
What is the SMILES notation for 7-methyl-2,1,3-benzoxadiazole-4-sulfonate?
The canonical SMILES for 7-methyl-2,1,3-benzoxadiazole-4-sulfonate is Cc1ccc(S(=O)(=O)[O-])c2nonc12.
What is the InChIKey of 7-methyl-2,1,3-benzoxadiazole-4-sulfonate?
The InChIKey is ZYFGTFXGAFQTKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O4S/c1-4-2-3-5(14(10,11)12)7-6(4)8-13-9-7/h2-3H,1H3,(H,10,11,12)/p-1.
What are the key properties of 7-methyl-2,1,3-benzoxadiazole-4-sulfonate?
7-methyl-2,1,3-benzoxadiazole-4-sulfonate has a molecular weight of 213.19 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,1,3-benzoxadiazole-4-sulfonate is sourced from PubChem (CID 102465990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).