2-[(4-chloro-2λ4,1,3-benzothiadiazol-5-yl)oxy]acetic acid

• ChemBase ID: 121866
• Molecular Formular: C8H5ClN2O3S
• Molecular Mass: 244.6549
• Monoisotopic Mass: 243.97094071
• SMILES: s1nc2c(c(OCC(=O)O)ccc2n1)Cl
• Canonical SMILES: OC(=O)COc1ccc2c(c1Cl)nsn2
• InChI: InChI=1S/C8H5ClN2O3S/c9-7-5(14-3-6(12)13)2-1-4-8(7)11-15-10-4/h1-2H,3H2,(H,12,13)
• InChIKey: JOKMZWMTODEYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-2λ^4,1,3-benzothiadiazol-5-yl)oxy]acetic acid
• IUPAC Traditional name: [(4-chloro-2λ^4,1,3-benzothiadiazol-5-yl)oxy]acetic acid
• Synonyms: 2-((4-chlorobenzo[c][1,2,5]thiadiazol-5-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162216219
• PubChem CID: 658022

CALCULATED PROPERTIES

• Acid pKa: 2.4282894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.017568521
• LogD (pH = 7.4): -0.5894129
• Log P: 2.924649
• Molar Refractivity: 57.4274 cm^3
• Polarizability: 21.318775 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true