1-(benzenesulfonyl)-1H-indole-3-carboxylic acid

• ChemBase ID: 50516
• Molecular Formular: C15H11NO4S
• Molecular Mass: 301.31714
• Monoisotopic Mass: 301.04087884
• SMILES: c1ccc2c(c1)c(cn2S(=O)(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H11NO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10H,(H,17,18)
• InChIKey: ISTBYLZYNVIQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-3-carboxylic acid
• Synonyms: 1-(Phenylsulfonyl)indole-3-carboxylic acid; 1-(Phenylsulfonyl)-1H-indole-3-carboxylic acid; 1-(Phenylsulphonyl)-1H-indole-3-carboxylic acid 97%

Database IDs

• CAS Number: 278593-17-2
• MDL Number: MFCD02682021
• PubChem SID: 162055279
• PubChem CID: 736484

CALCULATED PROPERTIES

• Acid pKa: 3.489893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65757537
• LogD (pH = 7.4): -0.7194145
• Log P: 2.6589646
• Molar Refractivity: 77.421 cm^3
• Polarizability: 31.58384 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228°C; 236-240°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%