3-[5-methanesulfonyl-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid

• ChemBase ID: 813052
• Molecular Formular: C14H13NO6S
• Molecular Mass: 323.32112
• Monoisotopic Mass: 323.04635814
• SMILES: c1(c(c2cc(ccc2[nH]1)S(=O)(=O)C)C=CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C=CC(=O)O)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C14H13NO6S/c1-21-14(18)13-9(4-6-12(16)17)10-7-8(22(2,19)20)3-5-11(10)15-13/h3-7,15H,1-2H3,(H,16,17)
• InChIKey: JNOOQXUWKBZMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methanesulfonyl-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-methanesulfonyl-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• Synonyms: METHYL 3-(2-CARBOXY-VINYL)-5-METHANESULFONYL-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 885273-55-2

CALCULATED PROPERTIES

• Acid pKa: 3.6808302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8186923
• LogD (pH = 7.4): -2.3146274
• Log P: 0.9986349
• Molar Refractivity: 80.0528 cm^3
• Polarizability: 31.869465 Å^3
• Polar Surface Area: 113.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%