5-fluoro-7-methyl-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 236818
• Molecular Formular: C8H6FNO3S
• Molecular Mass: 215.2015432
• Monoisotopic Mass: 215.00524228
• SMILES: S1(=O)(=O)NC(=O)c2c1c(cc(c2)F)C
• Canonical SMILES: Fc1cc(C)c2c(c1)C(=O)NS2(=O)=O
• InChI: InChI=1S/C8H6FNO3S/c1-4-2-5(9)3-6-7(4)14(12,13)10-8(6)11/h2-3H,1H3,(H,10,11)
• InChIKey: CHVWSACHVSYRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-7-methyl-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 5-fluoro-7-methyl-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 5-fluoro-7-methyl-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

Database IDs

• MDL Number: MFCD22196617
• PubChem SID: 164292728
• PubChem CID: 71755789

CALCULATED PROPERTIES

• Acid pKa: 2.8313446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16915335
• LogD (pH = 7.4): 0.16208345
• Log P: 1.1049368
• Molar Refractivity: 47.6519 cm^3
• Polarizability: 18.226555 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%