(2E)-3-[3-(2,3-dihydro-1H-indole-1-sulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

• ChemBase ID: 228502
• Molecular Formular: C19H19NO6S
• Molecular Mass: 389.42226
• Monoisotopic Mass: 389.09330833
• SMILES: S(=O)(=O)(c1c(c(cc(c1)/C=C/C(=O)O)OC)OC)N1c2c(CC1)cccc2
• Canonical SMILES: COc1c(OC)cc(cc1S(=O)(=O)N1CCc2c1cccc2)/C=C/C(=O)O
• InChI: InChI=1S/C19H19NO6S/c1-25-16-11-13(7-8-18(21)22)12-17(19(16)26-2)27(23,24)20-10-9-14-5-3-4-6-15(14)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/b8-7+
• InChIKey: VOCNVRJXSJPINX-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(2,3-dihydro-1H-indole-1-sulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(2,3-dihydroindole-1-sulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
• Synonyms: 3-[3-(2,3-Dihydro-indole-1-sulfonyl)-4,5-dimethoxy-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD02658815
• PubChem SID: 164284412
• PubChem CID: 1042485

CALCULATED PROPERTIES

• Acid pKa: 3.144638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24285284
• LogD (pH = 7.4): -0.88271
• Log P: 2.5719736
• Molar Refractivity: 101.0248 cm^3
• Polarizability: 39.09744 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%