1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 10820
• Molecular Formular: C11H11N3O4S2
• Molecular Mass: 313.35274
• Monoisotopic Mass: 313.01909785
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C11H11N3O4S2/c15-11(16)8-4-2-6-14(8)20(17,18)9-5-1-3-7-10(9)13-19-12-7/h1,3,5,8H,2,4,6H2,(H,15,16)
• InChIKey: ZCYFHIOHNFQBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazole-4-sulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(Benzo[1,2,5]thiadiazole-4-sulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00658796
• PubChem SID: 160974127
• PubChem CID: 2863131

CALCULATED PROPERTIES

• Acid pKa: 3.0588114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1427016
• LogD (pH = 7.4): -2.2011867
• Log P: 1.2659948
• Molar Refractivity: 71.8626 cm^3
• Polarizability: 29.214514 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false