2-bromo-N,N-dipropylbenzene-1-sulfonamide

• ChemBase ID: 75655
• Molecular Formular: C12H18BrNO2S
• Molecular Mass: 320.24582
• Monoisotopic Mass: 319.02416182
• SMILES: Brc1ccccc1S(=O)(=O)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1ccccc1Br)CCC
• InChI: InChI=1S/C12H18BrNO2S/c1-3-9-14(10-4-2)17(15,16)12-8-6-5-7-11(12)13/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: TWGDQZNUMUPOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-dipropylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N,N-dipropylbenzenesulfonamide
• Synonyms: 2-Bromo-N,N-dipropylbenzenesulphonamide; 2-Bromo-N,N-di-n-propylbenzenesulfonamide

Database IDs

• CAS Number: 65000-11-5
• MDL Number: MFCD09800966
• PubChem SID: 162040573
• PubChem CID: 26370031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.554042
• LogD (pH = 7.4): 3.554042
• Log P: 3.554042
• Molar Refractivity: 74.1773 cm^3
• Polarizability: 29.451778 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• 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%