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

• ChemBase ID: 228674
• Molecular Formular: C17H15NO4S
• Molecular Mass: 329.3703
• Monoisotopic Mass: 329.07217897
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C17H15NO4S/c19-17(20)10-7-13-5-8-15(9-6-13)23(21,22)18-12-11-14-3-1-2-4-16(14)18/h1-10H,11-12H2,(H,19,20)/b10-7+
• InChIKey: KFACIPILBRUIND-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152754
• PubChem SID: 164284584
• PubChem CID: 2345492

CALCULATED PROPERTIES

• Acid pKa: 3.1030674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51952845
• LogD (pH = 7.4): -0.57368386
• Log P: 2.8873162
• Molar Refractivity: 88.0984 cm^3
• Polarizability: 34.0168 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%