(2E)-3-[1-(benzenesulfonyl)-1H-indol-5-yl]prop-2-enoic acid

• ChemBase ID: 71253
• Molecular Formular: C17H13NO4S
• Molecular Mass: 327.35442
• Monoisotopic Mass: 327.0565289
• SMILES: S(=O)(=O)(n1c2c(cc1)cc(/C=C/C(=O)O)cc2)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H13NO4S/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)23(21,22)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+
• InChIKey: TUAZQHVEGHPVSA-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(benzenesulfonyl)-1H-indol-5-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid
• Synonyms: 3-(1-Benzenesulfonyl-1H-indol-5-yl)-acrylic acid

Database IDs

• MDL Number: MFCD22375449
• PubChem SID: 162036843
• PubChem CID: 53464768

CALCULATED PROPERTIES

• Acid pKa: 3.612236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2806695
• LogD (pH = 7.4): -0.17450817
• Log P: 3.1642222
• Molar Refractivity: 87.1667 cm^3
• Polarizability: 35.109806 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 222 °C; 221-222°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%