2-bromo-N-butylbenzene-1-sulfonamide

• ChemBase ID: 75696
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: O=S(=O)(c1ccccc1Br)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C10H14BrNO2S/c1-2-3-8-12-15(13,14)10-7-5-4-6-9(10)11/h4-7,12H,2-3,8H2,1H3
• InChIKey: GUEAABCLHZKAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-butylbenzenesulfonamide
• Synonyms: 2-Bromo-N-n-butylbenzenesulfonamide; 2-Bromo-N-butylbenzenesulphonamide

Database IDs

• CAS Number: 951885-17-9
• MDL Number: MFCD09800950
• PubChem SID: 162040614
• PubChem CID: 8405672

CALCULATED PROPERTIES

• Acid pKa: 9.149648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.895518
• LogD (pH = 7.4): 2.8888235
• Log P: 2.8956044
• Molar Refractivity: 64.609 cm^3
• Polarizability: 25.814926 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%