4-[(1S)-2-bromo-1-hydroxyethyl]-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 280561
• Molecular Formular: C12H18BrNO3S
• Molecular Mass: 336.24522
• Monoisotopic Mass: 335.01907644
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@H](O)CBr)N(CC)CC
• Canonical SMILES: BrC[C@H](c1ccc(cc1)S(=O)(=O)N(CC)CC)O
• InChI: InChI=1S/C12H18BrNO3S/c1-3-14(4-2)18(16,17)11-7-5-10(6-8-11)12(15)9-13/h5-8,12,15H,3-4,9H2,1-2H3/t12-/m1/s1
• InChIKey: XVFMODXEAUEWJG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-2-bromo-1-hydroxyethyl]-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1S)-2-bromo-1-hydroxyethyl]-N,N-diethylbenzenesulfonamide
• Synonyms: 4-[(1S)-2-bromo-1-hydroxyethyl]-N,N-diethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09863617
• PubChem SID: 180666092
• PubChem CID: 25324251

CALCULATED PROPERTIES

• Acid pKa: 13.522998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.882647
• LogD (pH = 7.4): 1.8826467
• Log P: 1.882647
• Molar Refractivity: 76.3194 cm^3
• Polarizability: 30.036741 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%