3-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)propanoic acid

• ChemBase ID: 11001
• Molecular Formular: C10H9NO5S
• Molecular Mass: 255.24716
• Monoisotopic Mass: 255.02014339
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)
• InChIKey: GZWYJHUJOLOMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83747-21-1
• MDL Number: MFCD00758127
• PubChem SID: 160974308
• PubChem CID: 2063586

CALCULATED PROPERTIES

• Acid pKa: 3.037531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0407667
• LogD (pH = 7.4): -3.0824783
• Log P: 0.38748562
• Molar Refractivity: 58.075 cm^3
• Polarizability: 22.798473 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: 1.839
• Hydrophobicity(logP): 0.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%