1-methanesulfonyl-2-methyl-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 249433
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(N1c2c(CC1C)cc(C(=O)O)cc2)C
• Canonical SMILES: CC1Cc2c(N1S(=O)(=O)C)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H13NO4S/c1-7-5-9-6-8(11(13)14)3-4-10(9)12(7)17(2,15)16/h3-4,6-7H,5H2,1-2H3,(H,13,14)
• InChIKey: CACJWHAAEBJJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2-methyl-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonyl-2-methyl-2,3-dihydroindole-5-carboxylic acid
• Synonyms: 2-methyl-1-(methylsulfonyl)indoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD06655804
• PubChem SID: 164305343
• PubChem CID: 4962379

CALCULATED PROPERTIES

• Acid pKa: 4.447341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40396595
• LogD (pH = 7.4): -2.1669564
• Log P: 0.6841075
• Molar Refractivity: 62.6225 cm^3
• Polarizability: 24.67141 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.729

Product Information

• Purity: 95%