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

• ChemBase ID: 280589
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: S(=O)(=O)(N1c2c(cc(cc2)[C@@H](O)CCl)CC1)CC
• Canonical SMILES: ClC[C@@H](c1ccc2c(c1)CCN2S(=O)(=O)CC)O
• InChI: InChI=1S/C12H16ClNO3S/c1-2-18(16,17)14-6-5-9-7-10(12(15)8-13)3-4-11(9)14/h3-4,7,12,15H,2,5-6,8H2,1H3/t12-/m0/s1
• InChIKey: UAHIHRCYWYLCEG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863645
• PubChem SID: 180666120
• PubChem CID: 25324294

CALCULATED PROPERTIES

• Acid pKa: 13.64857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.075854
• LogD (pH = 7.4): 1.0758536
• Log P: 1.075854
• Molar Refractivity: 71.6493 cm^3
• Polarizability: 28.4476 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%