(1S)-2-bromo-1-[4-(morpholine-4-sulfonyl)phenyl]ethan-1-ol

• ChemBase ID: 280559
• Molecular Formular: C12H16BrNO4S
• Molecular Mass: 350.22874
• Monoisotopic Mass: 348.998341
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)[C@H](O)CBr
• Canonical SMILES: BrC[C@H](c1ccc(cc1)S(=O)(=O)N1CCOCC1)O
• InChI: InChI=1S/C12H16BrNO4S/c13-9-12(15)10-1-3-11(4-2-10)19(16,17)14-5-7-18-8-6-14/h1-4,12,15H,5-9H2/t12-/m1/s1
• InChIKey: PTQGAUOCNNTCEL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-bromo-1-[4-(morpholine-4-sulfonyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-2-bromo-1-[4-(morpholine-4-sulfonyl)phenyl]ethanol
• Synonyms: (1S)-2-bromo-1-[4-(morpholin-4-ylsulfonyl)phenyl]ethanol

Database IDs

• MDL Number: MFCD09863615
• PubChem SID: 180666090
• PubChem CID: 25324248

CALCULATED PROPERTIES

• Acid pKa: 13.522736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95053065
• LogD (pH = 7.4): 0.95053035
• Log P: 0.95053065
• Molar Refractivity: 75.8967 cm^3
• Polarizability: 30.103354 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%