(2E)-4-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)but-2-enoic acid

• ChemBase ID: 117295
• Molecular Formular: C11H9NO5S
• Molecular Mass: 267.25786
• Monoisotopic Mass: 267.02014339
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)C/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C11H9NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-6H,7H2,(H,13,14)/b6-3+
• InChIKey: ZUTPNDGBTIEHCS-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)but-2-enoic acid
• IUPAC Traditional name: (2E)-4-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)but-2-enoic acid
• Synonyms: (2E)-4-(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)but-2-enoic acid

Database IDs

• MDL Number: MFCD11518886
• PubChem SID: 162102070
• PubChem CID: 27369184

CALCULATED PROPERTIES

• Acid pKa: 3.2718718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3796365
• LogD (pH = 7.4): -2.60203
• Log P: 0.8298778
• Molar Refractivity: 63.7693 cm^3
• Polarizability: 24.361607 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.395

Product Information

• Purity: 95%