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

• ChemBase ID: 280581
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(N1c2c(cc(cc2)[C@@H](O)CCl)CC1)C
• Canonical SMILES: ClC[C@@H](c1ccc2c(c1)CCN2S(=O)(=O)C)O
• InChI: InChI=1S/C11H14ClNO3S/c1-17(15,16)13-5-4-8-6-9(11(14)7-12)2-3-10(8)13/h2-3,6,11,14H,4-5,7H2,1H3/t11-/m0/s1
• InChIKey: REIBOYNMSSUGQA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863638
• PubChem SID: 180666112
• PubChem CID: 25324281

CALCULATED PROPERTIES

• Acid pKa: 13.64878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56685674
• LogD (pH = 7.4): 0.56685644
• Log P: 0.56685674
• Molar Refractivity: 66.7769 cm^3
• Polarizability: 26.619947 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%