2-(4-fluorobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 122570
• Molecular Formular: C14H9FN2O4S2
• Molecular Mass: 352.3606632
• Monoisotopic Mass: 351.998777
• SMILES: S(=O)(=O)(Nc1nc2c(s1)cc(C(=O)O)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H9FN2O4S2/c15-9-2-4-10(5-3-9)23(20,21)17-14-16-11-6-1-8(13(18)19)7-12(11)22-14/h1-7H,(H,16,17)(H,18,19)
• InChIKey: CFSRMUFHIBSPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(4-fluorophenylsulfonamido)benzo[d]thiazole-6-carboxylic acid

Database IDs

• PubChem SID: 162216923
• PubChem CID: 16420587

CALCULATED PROPERTIES

• Acid pKa: 3.8629131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4240667
• LogD (pH = 7.4): -0.70130295
• Log P: 3.085672
• Molar Refractivity: 80.9068 cm^3
• Polarizability: 32.612827 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true