sodium 2-(1,3-benzothiazol-2-yl)-2-fluoroacetate

• ChemBase ID: 248696
• Molecular Formular: C9H5FNNaO2S
• Molecular Mass: 233.1946732
• Monoisotopic Mass: 232.99227191
• SMILES: c1(nc2c(s1)cccc2)C(C(=O)[O-])F.[Na+]
• Canonical SMILES: [O-]C(=O)C(c1nc2c(s1)cccc2)F.[Na+]
• InChI: InChI=1S/C9H6FNO2S.Na/c10-7(9(12)13)8-11-5-3-1-2-4-6(5)14-8;/h1-4,7H,(H,12,13);/q;+1/p-1
• InChIKey: WPSNPEYJOUYYBT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(1,3-benzothiazol-2-yl)-2-fluoroacetate
• IUPAC Traditional name: sodium 2-(1,3-benzothiazol-2-yl)-2-fluoroacetate
• Synonyms: sodium 2-(1,3-benzothiazol-2-yl)-2-fluoroacetate

Database IDs

• PubChem SID: 164304606
• PubChem CID: 71758565

CALCULATED PROPERTIES

• Acid pKa: 3.7239811
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5258065
• LogD (pH = 7.4): -0.99233025
• Log P: 2.3046982
• Molar Refractivity: 58.3967 cm^3
• Polarizability: 19.466202 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.615

Product Information

• Purity: 95%