1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-6-carboxylic acid

• ChemBase ID: 18799
• Molecular Formular: C8H5NO5S
• Molecular Mass: 227.194
• Monoisotopic Mass: 226.98884327
• SMILES: S1(=O)(=O)NC(=O)c2c1cc(C(=O)O)cc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
• InChI: InChI=1S/C8H5NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h1-3H,(H,9,10)(H,11,12)
• InChIKey: DVKWMYALCCTNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-6-carboxylic acid; 1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 1,1,3-trioxo-2H-1$l^{6},2-benzothiazole-6-carboxylic acid; 1,1,3-trioxo-2H-1λ^6,2-benzothiazole-6-carboxylic acid
• Synonyms: 1,1,3-Trioxo-2,3-dihydro-1H-1lambda*6*-benzo[d]isothiazole-6-carboxylic acid; 3-oxo-2,3-dihydro-1,2-benzisothiazole-6-carboxylic acid 1,1-dioxide

Database IDs

• CAS Number: 90779-46-7
• MDL Number: MFCD01106041
• PubChem SID: 160982106
• PubChem CID: 353793

CALCULATED PROPERTIES

• Acid pKa: 2.723964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6705382
• LogD (pH = 7.4): -4.1587577
• Log P: 0.10639642
• Molar Refractivity: 49.6505 cm^3
• Polarizability: 19.156021 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%