1-propanoyl-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase ID: 19286
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)CC)CC2)cc1)Cl
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-2-11(14)13-6-5-8-7-9(17(12,15)16)3-4-10(8)13/h3-4,7H,2,5-6H2,1H3
• InChIKey: WRGDULRLERROFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propanoyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC Traditional name: 1-propanoyl-2,3-dihydroindole-5-sulfonyl chloride
• Synonyms: 1-Propionyl-2,3-dihydro-1H-indole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD08688513
• PubChem SID: 160982593
• PubChem CID: 16642592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7617496
• LogD (pH = 7.4): 1.7617496
• Log P: 1.7617496
• Molar Refractivity: 66.1676 cm^3
• Polarizability: 26.102213 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false