2-(2$l^{4},1,3-benzothiadiazol-5-yloxy)acetic acid

• ChemBase ID: 16423
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c12c(ccc(c1)OCC(=O)O)nsn2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)nsn2
• InChI: InChI=1S/C8H6N2O3S/c11-8(12)4-13-5-1-2-6-7(3-5)10-14-9-6/h1-3H,4H2,(H,11,12)
• InChIKey: PMQSMTSNJBKYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2$l^{4},1,3-benzothiadiazol-5-yloxy)acetic acid
• IUPAC Traditional name: (2$l^{4},1,3-benzothiadiazol-5-yloxy)acetic acid
• Synonyms: Benzo[1,2,5]thiadiazol-5-yloxy-acetic acid

Database IDs

• MDL Number: MFCD06799534
• PubChem SID: 160979730
• PubChem CID: 2772959

CALCULATED PROPERTIES

• Acid pKa: 2.5417724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53485
• LogD (pH = 7.4): -1.1889611
• Log P: 2.3206043
• Molar Refractivity: 52.6226 cm^3
• Polarizability: 19.317326 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false