3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enoic acid

• ChemBase ID: 84646
• Molecular Formular: C18H15NO4S
• Molecular Mass: 341.381
• Monoisotopic Mass: 341.07217897
• SMILES: S(=O)(=O)(n1cc(c2c1cccc2)/C=C/C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)/C=C/c1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H15NO4S/c1-13-6-9-15(10-7-13)24(22,23)19-12-14(8-11-18(20)21)16-4-2-3-5-17(16)19/h2-12H,1H3,(H,20,21)
• InChIKey: XOIGITWGUHKORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[1-(4-methylbenzenesulfonyl)indol-3-yl]prop-2-enoic acid
• Synonyms: 3-{1-[(4-methylphenyl)sulphonyl]-1H-indol-3-yl}acrylic acid

Database IDs

• CAS Number: 298187-97-0
• MDL Number: MFCD00238942
• PubChem SID: 162071762
• PubChem CID: 5709603

CALCULATED PROPERTIES

• Acid pKa: 3.8047569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9800423
• LogD (pH = 7.4): 0.41745207
• Log P: 3.6776438
• Molar Refractivity: 92.2079 cm^3
• Polarizability: 36.87703 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true