2-(2λ4,1,3-benzothiadiazole-4-sulfonamido)acetic acid

• ChemBase ID: 239569
• Molecular Formular: C8H7N3O4S2
• Molecular Mass: 273.28888
• Monoisotopic Mass: 272.98779772
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C8H7N3O4S2/c12-7(13)4-9-17(14,15)6-3-1-2-5-8(6)11-16-10-5/h1-3,9H,4H2,(H,12,13)
• InChIKey: PCCKBSAJRWIUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2λ^4,1,3-benzothiadiazole-4-sulfonamido)acetic acid
• IUPAC Traditional name: 2λ^4,1,3-benzothiadiazole-4-sulfonamidoacetic acid
• Synonyms: 4-{[(1-carboxymethyl)amino]sulfonyl}-2,1,3-benzothiadiazol

Database IDs

• MDL Number: MFCD06660512
• PubChem SID: 164295479
• PubChem CID: 1238057

CALCULATED PROPERTIES

• Acid pKa: 2.2363377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7678802
• LogD (pH = 7.4): -2.2207403
• Log P: 1.3079823
• Molar Refractivity: 63.214 cm^3
• Polarizability: 24.036325 Å^3
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 1.799

Product Information

• Purity: 95%