2-(1H-1,3-benzodiazol-1-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252041
• Molecular Formular: C9H9FN2O2S
• Molecular Mass: 228.2433632
• Monoisotopic Mass: 228.03687676
• SMILES: S(=O)(=O)(CCn1cnc2c1cccc2)F
• Canonical SMILES: FS(=O)(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C9H9FN2O2S/c10-15(13,14)6-5-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2
• InChIKey: LGBKWJVQGOBPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)ethanesulfonyl fluoride
• Synonyms: 2-(1H-benzimidazol-1-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD00187142
• PubChem SID: 164307951
• PubChem CID: 4107358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6799566
• LogD (pH = 7.4): 0.9750583
• Log P: 0.9812778
• Molar Refractivity: 53.4882 cm^3
• Polarizability: 22.245794 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%