2-[bis(4-fluorophenyl)methanesulfinyl]-N-hydroxyacetamide

• ChemBase ID: 126742
• Molecular Formular: C15H13F2NO3S
• Molecular Mass: 325.3304264
• Monoisotopic Mass: 325.05842072
• SMILES: Fc1ccc(cc1)C(S(=O)CC(=O)NO)c1ccc(cc1)F
• Canonical SMILES: ONC(=O)CS(=O)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C15H13F2NO3S/c16-12-5-1-10(2-6-12)15(22(21)9-14(19)18-20)11-3-7-13(17)8-4-11/h1-8,15,20H,9H2,(H,18,19)
• InChIKey: VKGUUSVYPXTWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(4-fluorophenyl)methanesulfinyl]-N-hydroxyacetamide
• IUPAC Traditional name: 2-[bis(4-fluorophenyl)methanesulfinyl]-N-hydroxyacetamide
• Synonyms: CRL-40,941

Database IDs

• PubChem SID: 162221070
• PubChem CID: 13316557
• Wikipedia Title: CRL-40,941

CALCULATED PROPERTIES

• Acid pKa: 8.104461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8139803
• LogD (pH = 7.4): 1.7369541
• Log P: 1.8150566
• Molar Refractivity: 79.586 cm^3
• Polarizability: 30.329529 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Unscheduled (US)