(2E)-3-[3,4-dimethoxy-5-(morpholine-4-sulfonyl)phenyl]prop-2-enoic acid

• ChemBase ID: 228646
• Molecular Formular: C15H19NO7S
• Molecular Mass: 357.37886
• Monoisotopic Mass: 357.08822295
• SMILES: S(=O)(=O)(c1c(c(cc(c1)/C=C/C(=O)O)OC)OC)N1CCOCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1OC)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H19NO7S/c1-21-12-9-11(3-4-14(17)18)10-13(15(12)22-2)24(19,20)16-5-7-23-8-6-16/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)/b4-3+
• InChIKey: JHWANTAWKGSICS-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3,4-dimethoxy-5-(morpholine-4-sulfonyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3,4-dimethoxy-5-(morpholine-4-sulfonyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[3,4-Dimethoxy-5-(morpholine-4-sulfonyl)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD02658246
• PubChem SID: 164284556
• PubChem CID: 1336740

CALCULATED PROPERTIES

• Acid pKa: 3.2342987
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5893861
• LogD (pH = 7.4): -2.783584
• Log P: 0.6556262
• Molar Refractivity: 87.0121 cm^3
• Polarizability: 33.992672 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%