2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetyl chloride

• ChemBase ID: 115742
• Molecular Formular: C9H6ClNO4S
• Molecular Mass: 259.66624
• Monoisotopic Mass: 258.97060636
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)Cl
• Canonical SMILES: ClC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H6ClNO4S/c10-8(12)5-11-9(13)6-3-1-2-4-7(6)16(11,14)15/h1-4H,5H2
• InChIKey: ZBTADKJXSGIVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)acetyl chloride
• IUPAC Traditional name: 2-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)acetyl chloride
• Synonyms: (1,1,3-Trioxo-1,3-dihydro-1?6-benzo[d]isothiazol-2-yl)-acetyl chloride

Database IDs

• MDL Number: MFCD09743153
• PubChem SID: 162100958
• PubChem CID: 15272943

CALCULATED PROPERTIES

• Acid pKa: 18.275793
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68380255
• LogD (pH = 7.4): 0.68380255
• Log P: 0.68380255
• Molar Refractivity: 57.2341 cm^3
• Polarizability: 22.412214 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.651

Product Information

• Purity: 95+%