4-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)butanoic acid

• ChemBase ID: 31462
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: KNAWULHKVRITGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(1,1,3-trioxo-1$l^{6},2-benzothiazol-2-yl)butanoic acid
• Synonyms: 4-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]-isothiazol-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD07402878
• PubChem SID: 160994769
• PubChem CID: 6473224

CALCULATED PROPERTIES

• Acid pKa: 3.1846645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6155385
• LogD (pH = 7.4): -2.7719548
• Log P: 0.6761468
• Molar Refractivity: 62.83 cm^3
• Polarizability: 24.613743 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false