N-hydroxy-3-[(phenylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 278128
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(C(=O)NO)c(cco1)CSc1ccccc1
• Canonical SMILES: ONC(=O)c1occc1CSc1ccccc1
• InChI: InChI=1S/C12H11NO3S/c14-12(13-15)11-9(6-7-16-11)8-17-10-4-2-1-3-5-10/h1-7,15H,8H2,(H,13,14)
• InChIKey: REGDFFNVRPSJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-3-[(phenylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-hydroxy-3-[(phenylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-hydroxy-3-[(phenylsulfanyl)methyl]furan-2-carboxamide

Database IDs

• MDL Number: MFCD19982506
• PubChem SID: 164334038
• PubChem CID: 53534888

CALCULATED PROPERTIES

• Acid pKa: 8.7086935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1295962
• LogD (pH = 7.4): 2.109142
• Log P: 2.1298633
• Molar Refractivity: 66.7126 cm^3
• Polarizability: 25.152666 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%