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

• ChemBase ID: 228497
• Molecular Formular: C13H15NO5S
• Molecular Mass: 297.3269
• Monoisotopic Mass: 297.06709359
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H15NO5S/c15-13(16)6-3-11-1-4-12(5-2-11)20(17,18)14-7-9-19-10-8-14/h1-6H,7-10H2,(H,15,16)/b6-3+
• InChIKey: NOAXVHQCZVRKJO-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00498586
• PubChem SID: 164284407
• PubChem CID: 698226

CALCULATED PROPERTIES

• Acid pKa: 3.1244082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3769972
• LogD (pH = 7.4): -2.4868526
• Log P: 0.9709687
• Molar Refractivity: 74.0857 cm^3
• Polarizability: 28.88282 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%