S-(4-bromophenyl)-2-hydroxyethane-1-sulfonamido

• ChemBase ID: 89962
• Molecular Formular: C8H10BrNO3S
• Molecular Mass: 280.1389
• Monoisotopic Mass: 278.95647619
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrNO3S/c9-7-1-3-8(4-2-7)14(12,13)10-5-6-11/h1-4,10-11H,5-6H2
• InChIKey: SYFKBNOLTPSXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-bromophenyl)-2-hydroxyethane-1-sulfonamido
• IUPAC Traditional name: S-(4-bromophenyl)-2-hydroxyethanesulfonamido
• Synonyms: 4-BroMo-N-(2-hydroxyethyl)benzenesulfonaMide; 4-Bromo-N-(2-hydroxyethyl)benzenesulphonamide 98%

Database IDs

• CAS Number: 59724-43-5
• MDL Number: MFCD03470703
• PubChem SID: 162076817
• PubChem CID: 458569

CALCULATED PROPERTIES

• Acid pKa: 9.615874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8815738
• LogD (pH = 7.4): 0.87927055
• Log P: 0.88160324
• Molar Refractivity: 57.0277 cm^3
• Polarizability: 22.896255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%