3-[3-(benzenesulfonyl)-1H-indol-1-yl]propanoyl chloride

• ChemBase ID: 116793
• Molecular Formular: C17H14ClNO3S
• Molecular Mass: 347.81596
• Monoisotopic Mass: 347.03829199
• SMILES: c1(S(=O)(=O)c2ccccc2)cn(c2c1cccc2)CCC(=O)Cl
• Canonical SMILES: ClC(=O)CCn1cc(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H14ClNO3S/c18-17(20)10-11-19-12-16(14-8-4-5-9-15(14)19)23(21,22)13-6-2-1-3-7-13/h1-9,12H,10-11H2
• InChIKey: LDGHTQREJVGWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(benzenesulfonyl)-1H-indol-1-yl]propanoyl chloride
• IUPAC Traditional name: 3-[3-(benzenesulfonyl)indol-1-yl]propanoyl chloride
• Synonyms: 3-[3-(phenylsulfonyl)-1H-indol-1-yl]propanoyl chloride

Database IDs

• MDL Number: MFCD16653108
• PubChem SID: 162102004
• PubChem CID: 33679178

CALCULATED PROPERTIES

• Acid pKa: 18.664267
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4988441
• LogD (pH = 7.4): 3.4988441
• Log P: 3.4988441
• Molar Refractivity: 90.2159 cm^3
• Polarizability: 37.048637 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.007

Product Information

• Purity: 95+%