(2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enoic acid

• ChemBase ID: 113131
• Molecular Formular: C15H19NO5S
• Molecular Mass: 325.38006
• Monoisotopic Mass: 325.09839371
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C15H19NO5S/c1-21-13-7-5-12(6-8-15(17)18)11-14(13)22(19,20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)/b8-6+
• InChIKey: QKFDASACICBUTH-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-methoxy-3-(piperidine-1-sulfonyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-Methoxy-3-(piperidine-1-sulfonyl)-phenyl]-acrylic acid; (2E)-3-[4-Methoxy-3-(piperidin-1-ylsulfonyl)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD00786080
• PubChem SID: 162097619
• PubChem CID: 805424

CALCULATED PROPERTIES

• Acid pKa: 3.2903693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3098267
• LogD (pH = 7.4): -1.5459588
• Log P: 1.882164
• Molar Refractivity: 83.6164 cm^3
• Polarizability: 32.526615 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Partition Coefficient: 1.938
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%; 95+%