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

• ChemBase ID: 113239
• Molecular Formular: C14H17NO5S
• Molecular Mass: 311.35348
• Monoisotopic Mass: 311.08274365
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C14H17NO5S/c1-20-12-6-4-11(5-7-14(16)17)10-13(12)21(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+
• InChIKey: YYPLTSZGZCLXHC-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01795563
• PubChem SID: 162098339
• PubChem CID: 784661

CALCULATED PROPERTIES

• Acid pKa: 3.290369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7543954
• LogD (pH = 7.4): -1.9905274
• Log P: 1.4375954
• Molar Refractivity: 79.0154 cm^3
• Polarizability: 30.697044 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.496

Product Information

• Purity: 95+%