(1R)-1-[4-(azepane-1-sulfonyl)phenyl]-2-bromoethan-1-ol

• ChemBase ID: 280549
• Molecular Formular: C14H20BrNO3S
• Molecular Mass: 362.2825
• Monoisotopic Mass: 361.03472651
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)[C@@H](O)CBr
• Canonical SMILES: BrC[C@@H](c1ccc(cc1)S(=O)(=O)N1CCCCCC1)O
• InChI: InChI=1S/C14H20BrNO3S/c15-11-14(17)12-5-7-13(8-6-12)20(18,19)16-9-3-1-2-4-10-16/h5-8,14,17H,1-4,9-11H2/t14-/m0/s1
• InChIKey: HQMYCYNTULCALY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[4-(azepane-1-sulfonyl)phenyl]-2-bromoethan-1-ol
• IUPAC Traditional name: (1R)-1-[4-(azepane-1-sulfonyl)phenyl]-2-bromoethanol
• Synonyms: (1R)-1-[4-(azepane-1-sulfonyl)phenyl]-2-bromoethan-1-ol

Database IDs

• MDL Number: MFCD09863606
• PubChem SID: 180666080
• PubChem CID: 25324234

CALCULATED PROPERTIES

• Acid pKa: 13.522969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.463966
• LogD (pH = 7.4): 2.4639657
• Log P: 2.463966
• Molar Refractivity: 83.5652 cm^3
• Polarizability: 32.969444 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.563

Product Information

• Purity: 95%