2-cyclopropyl-1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylic acid

• ChemBase ID: 260894
• Molecular Formular: C11H9NO5S
• Molecular Mass: 267.25786
• Monoisotopic Mass: 267.02014339
• SMILES: S1(=O)(=O)N(C(=O)c2c1cc(C(=O)O)cc2)C1CC1
• Canonical SMILES: O=C1c2ccc(cc2S(=O)(=O)N1C1CC1)C(=O)O
• InChI: InChI=1S/C11H9NO5S/c13-10-8-4-1-6(11(14)15)5-9(8)18(16,17)12(10)7-2-3-7/h1,4-5,7H,2-3H2,(H,14,15)
• InChIKey: HCWXRWFYAUPEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-1,1,3-trioxo-1λ^6,2-benzothiazole-6-carboxylic acid
• Synonyms: 2-cyclopropyl-1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD10690738
• PubChem SID: 164316804
• PubChem CID: 28259900

CALCULATED PROPERTIES

• Acid pKa: 3.4043803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2877476
• LogD (pH = 7.4): -2.6061673
• Log P: 0.795637
• Molar Refractivity: 61.7584 cm^3
• Polarizability: 23.887218 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%