2-chloro-1-[1-(ethanesulfonyl)-2,3-dihydro-1H-indol-5-yl]ethan-1-one

• ChemBase ID: 247350
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)CCl)cc2)CC1)CC
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)CC
• InChI: InChI=1S/C12H14ClNO3S/c1-2-18(16,17)14-6-5-9-7-10(12(15)8-13)3-4-11(9)14/h3-4,7H,2,5-6,8H2,1H3
• InChIKey: FOEPKQTUSMHKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(ethanesulfonyl)-2,3-dihydro-1H-indol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(ethanesulfonyl)-2,3-dihydroindol-5-yl]ethanone
• Synonyms: 2-chloro-1-[1-(ethylsulfonyl)-2,3-dihydro-1H-indol-5-yl]ethanone

Database IDs

• MDL Number: MFCD06655416
• PubChem SID: 164303260
• PubChem CID: 4962032

CALCULATED PROPERTIES

• Acid pKa: 15.555654
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2139381
• LogD (pH = 7.4): 1.2139381
• Log P: 1.2139381
• Molar Refractivity: 70.9759 cm^3
• Polarizability: 27.894302 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%