methyl 3-chloro-1,1-dioxo-1λ6,2-benzothiazole-6-carboxylate

• ChemBase ID: 260141
• Molecular Formular: C9H6ClNO4S
• Molecular Mass: 259.66624
• Monoisotopic Mass: 258.97060636
• SMILES: S1(=O)(=O)N=C(c2c1cc(C(=O)OC)cc2)Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)S(=O)(=O)N=C2Cl
• InChI: InChI=1S/C9H6ClNO4S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)11-8(6)10/h2-4H,1H3
• InChIKey: IDNKWLBRVDNHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-1,1-dioxo-1λ^6,2-benzothiazole-6-carboxylate
• IUPAC Traditional name: methyl 3-chloro-1,1-dioxo-1λ^6,2-benzothiazole-6-carboxylate
• Synonyms: methyl 3-chloro-1,1-dioxo-1$l^{6},2-benzothiazole-6-carboxylate

Database IDs

• MDL Number: MFCD09938089
• PubChem SID: 164316051
• PubChem CID: 24699195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3531209
• LogD (pH = 7.4): 1.3531209
• Log P: 1.3531209
• Molar Refractivity: 58.313 cm^3
• Polarizability: 22.746899 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%