methyl 3-{4-[imino(methyl)oxo-λ6-sulfanyl]phenyl}propanoate

• ChemBase ID: 796267
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: C(=O)(CCc1ccc(cc1)S(=O)(=N)C)OC
• Canonical SMILES: COC(=O)CCc1ccc(cc1)S(=O)(=N)C
• InChI: InChI=1S/C11H15NO3S/c1-15-11(13)8-5-9-3-6-10(7-4-9)16(2,12)14/h3-4,6-7,12H,5,8H2,1-2H3
• InChIKey: CCIDLYBYPMIAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[imino(methyl)oxo-λ^6-sulfanyl]phenyl}propanoate
• IUPAC Traditional name: methyl 3-{4-[imino(methyl)oxo-λ^6-sulfanyl]phenyl}propanoate
• Synonyms: methyl 3-[4-(S-methylsulfonimidoyl)phenyl]propanoate

Database IDs

• CAS Number: 1027730-15-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0529261
• LogD (pH = 7.4): 1.054408
• Log P: 1.0544269
• Molar Refractivity: 61.861 cm^3
• Polarizability: 25.111208 Å^3
• Polar Surface Area: 67.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%