methyl 3-formyl-5-methanesulfonyl-1H-indole-2-carboxylate

• ChemBase ID: 813051
• Molecular Formular: C12H11NO5S
• Molecular Mass: 281.28444
• Monoisotopic Mass: 281.03579346
• SMILES: c1(c(c2cc(ccc2[nH]1)S(=O)(=O)C)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C=O)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C12H11NO5S/c1-18-12(15)11-9(6-14)8-5-7(19(2,16)17)3-4-10(8)13-11/h3-6,13H,1-2H3
• InChIKey: WNQHGDKMSBCAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-5-methanesulfonyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-formyl-5-methanesulfonyl-1H-indole-2-carboxylate
• Synonyms: METHYL 3-FORMYL-5-METHANESULFONYL-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 318292-56-7

CALCULATED PROPERTIES

• Acid pKa: 8.092938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54732525
• LogD (pH = 7.4): 0.4787645
• Log P: 0.5482968
• Molar Refractivity: 69.6349 cm^3
• Polarizability: 27.88893 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%