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

• ChemBase ID: 10120
• Molecular Formular: C11H11NO4S
• Molecular Mass: 253.27434
• Monoisotopic Mass: 253.04087884
• SMILES: c12c(cc([nH]1)C(=O)OC)cc(cc2)S(=O)(=O)C
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccc(c2)S(=O)(=O)C
• InChI: InChI=1S/C11H11NO4S/c1-16-11(13)10-6-7-5-8(17(2,14)15)3-4-9(7)12-10/h3-6,12H,1-2H3
• InChIKey: NVOKZHQKGPZQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methanesulfonyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-methanesulfonyl-1H-indole-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-5-(methylsulphonyl)-1H-indole; Methyl 5-(methylsulphonyl)-1H-indole-2-carboxylate; Methyl 5-(Methylsulfonyl)-1H-indole-2-carboxylate; Methyl 5-(methylsulfonyl)indole-2-carboxylate

Database IDs

• CAS Number: 205873-28-5
• MDL Number: MFCD00216478
• PubChem SID: 160973427
• PubChem CID: 735868

CALCULATED PROPERTIES

• Acid pKa: 10.251775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8357877
• LogD (pH = 7.4): 0.8352588
• Log P: 0.83579445
• Molar Refractivity: 63.0509 cm^3
• Polarizability: 25.955997 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-179°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%