(2E)-3-[4-methoxy-3-(morpholine-4-sulfonyl)phenyl]prop-2-enoic acid

• ChemBase ID: 113099
• Molecular Formular: C14H17NO6S
• Molecular Mass: 327.35288
• Monoisotopic Mass: 327.07765827
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)/C=C/C(=O)O
• InChI: InChI=1S/C14H17NO6S/c1-20-12-4-2-11(3-5-14(16)17)10-13(12)22(18,19)15-6-8-21-9-7-15/h2-5,10H,6-9H2,1H3,(H,16,17)/b5-3+
• InChIKey: OYGGTLFOKHJENI-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-methoxy-3-(morpholine-4-sulfonyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-methoxy-3-(morpholine-4-sulfonyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-Methoxy-3-(morpholin-4-ylsulfonyl)phenyl]acrylic acid; 3-[4-Methoxy-3-(morpholine-4-sulfonyl)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD00405076
• PubChem SID: 162097598
• PubChem CID: 681544

CALCULATED PROPERTIES

• Acid pKa: 3.2901173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3789322
• LogD (pH = 7.4): -2.6148777
• Log P: 0.81329745
• Molar Refractivity: 80.5489 cm^3
• Polarizability: 31.436531 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Partition Coefficient: 0.53
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%; 95+%