4-(2-bromoethoxy)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 250735
• Molecular Formular: C10H14BrNO3S
• Molecular Mass: 308.19206
• Monoisotopic Mass: 306.98777631
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCBr)N(C)C
• Canonical SMILES: BrCCOc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H14BrNO3S/c1-12(2)16(13,14)10-5-3-9(4-6-10)15-8-7-11/h3-6H,7-8H2,1-2H3
• InChIKey: IKIZPEDWXMNUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethoxy)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-bromoethoxy)-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-(2-bromoethoxy)-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD07686051
• PubChem SID: 164306645
• PubChem CID: 7131438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7189425
• LogD (pH = 7.4): 1.7189425
• Log P: 1.7189425
• Molar Refractivity: 66.7993 cm^3
• Polarizability: 26.468378 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%