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

• ChemBase ID: 17891
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: c12c(cc(cc2)C(=O)O)CCN1S(=O)(=O)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
• InChI: InChI=1S/C10H11NO4S/c1-16(14,15)11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: JNMXVSCEGKFVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 712319-44-3
• MDL Number: MFCD05625163
• PubChem SID: 160981198
• PubChem CID: 974447

CALCULATED PROPERTIES

• Acid pKa: 4.4516873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8165643
• LogD (pH = 7.4): -2.5800967
• Log P: 0.26753247
• Molar Refractivity: 58.2037 cm^3
• Polarizability: 22.847033 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.21

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%