5-methanesulfonyl-1H-indole-2-carboxylic acid

• ChemBase ID: 29678
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: [nH]1c(cc2c1ccc(c2)S(=O)(=O)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccc(c2)S(=O)(=O)C
• InChI: InChI=1S/C10H9NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
• InChIKey: OMDMAZNVKWBUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methanesulfonyl-1H-indole-2-carboxylic acid
• Synonyms: 5-Methanesulfonyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 367501-41-5
• MDL Number: MFCD10688267
• PubChem SID: 160992985
• PubChem CID: 22394446

CALCULATED PROPERTIES

• Acid pKa: 3.595518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4097797
• LogD (pH = 7.4): -2.854674
• Log P: 0.48990038
• Molar Refractivity: 58.2818 cm^3
• Polarizability: 23.874376 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false