1-(4-methylbenzenesulfonyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 42626
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: S(=O)(=O)(n1cc(c2c1cccc2)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H13NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13(11-18)15-4-2-3-5-16(15)17/h2-11H,1H3
• InChIKey: OIPHRFQIBIQGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)indole-3-carbaldehyde
• Synonyms: 1-[(4-methylphenyl)sulphonyl]-1H-indole-3-carboxaldehyde; 1-[(4-Methylphenyl)sulfonyl]-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 50562-79-3
• MDL Number: MFCD00238944
• PubChem SID: 162047389
• PubChem CID: 735817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2273057
• LogD (pH = 7.4): 3.2273057
• Log P: 3.2273057
• Molar Refractivity: 81.79 cm^3
• Polarizability: 32.915688 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 139 °C; 136-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%