2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)propanoic acid

• ChemBase ID: 31436
• Molecular Formular: C10H9NO5S
• Molecular Mass: 255.24716
• Monoisotopic Mass: 255.02014339
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)c2c(S1(=O)=O)cccc2)C
• InChI: InChI=1S/C10H9NO5S/c1-6(10(13)14)11-9(12)7-4-2-3-5-8(7)17(11,15)16/h2-6H,1H3,(H,13,14)
• InChIKey: QXJJZZQKDCRNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)propanoic acid; 2-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)propanoic acid
• IUPAC Traditional name: 2-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)propanoic acid; 2-(1,1,3-trioxo-1$l^{6},2-benzothiazol-2-yl)propanoic acid
• Synonyms: 2-(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid; 2-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]-isothiazol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD07402321
• PubChem SID: 160994743
• PubChem CID: 6471530

CALCULATED PROPERTIES

• Acid pKa: 2.5591056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1225135
• LogD (pH = 7.4): -2.789537
• Log P: 0.71923715
• Molar Refractivity: 57.8695 cm^3
• Polarizability: 22.798264 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.213

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%