3-bromo-N-hexylbenzene-1-sulfonamide

• ChemBase ID: 301671
• Molecular Formular: C12H18BrNO2S
• Molecular Mass: 320.24582
• Monoisotopic Mass: 319.02416182
• SMILES: CCCCCCNS(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: CCCCCCNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C12H18BrNO2S/c1-2-3-4-5-9-14-17(15,16)12-8-6-7-11(13)10-12/h6-8,10,14H,2-5,9H2,1H3
• InChIKey: WRZUPBLYAKCXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-hexylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-hexylbenzenesulfonamide
• Synonyms: 3-Bromo-N-n-hexylbenzenesulfonamide

Database IDs

• MDL Number: MFCD13223898

CALCULATED PROPERTIES

• Acid pKa: 9.517747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7847047
• LogD (pH = 7.4): 3.78182
• Log P: 3.7847416
• Molar Refractivity: 73.811 cm^3
• Polarizability: 29.447039 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%