(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[(4-methylbenzenesulfonyl)oxy]ethan-1-ol

• ChemBase ID: 178770
• Molecular Formular: C18H19FO5S
• Molecular Mass: 366.4038632
• Monoisotopic Mass: 366.09372293
• SMILES: c1c(cc2c(c1)O[C@@H](CC2)[C@H](COS(=O)(=O)c1ccc(cc1)C)O)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H]([C@@H]1CCc2c(O1)ccc(c2)F)O
• InChI: InChI=1S/C18H19FO5S/c1-12-2-6-15(7-3-12)25(21,22)23-11-16(20)18-8-4-13-10-14(19)5-9-17(13)24-18/h2-3,5-7,9-10,16,18,20H,4,8,11H2,1H3/t16-,18-/m0/s1
• InChIKey: SRYHEPKRXGABEM-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[(4-methylbenzenesulfonyl)oxy]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[(4-methylbenzenesulfonyl)oxy]ethanol
• Synonyms: (1S)-1-[(2S)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2-ethanediol 2-(4-Methylbenzenesulfonate); (1'S,2S)-2-(2'-Tosyl-1',2'-dihydroxyethyl)-6-fluorochromane

Database IDs

• CAS Number: 905454-58-2
• PubChem SID: 164234680
• PubChem CID: 71752638

CALCULATED PROPERTIES

• Acid pKa: 13.339018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7461755
• LogD (pH = 7.4): 3.746175
• Log P: 3.7461755
• Molar Refractivity: 90.5159 cm^3
• Polarizability: 35.946804 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Brown Solid

DETAILS

Toronto Research Chemicals - T642005

(-)-Nebivolol intermediate.