N,N-dibutylbenzenesulfonamide

• ChemBase ID: 9954
• Molecular Formular: C14H23NO2S
• Molecular Mass: 269.40292
• Monoisotopic Mass: 269.14494998
• SMILES: S(=O)(=O)(N(CCCC)CCCC)c1ccccc1
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccccc1)CCCC
• InChI: InChI=1S/C14H23NO2S/c1-3-5-12-15(13-6-4-2)18(16,17)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: YKXINVWHNNYQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutylbenzenesulfonamide
• IUPAC Traditional name: N,N-dibutylbenzenesulfonamide
• Synonyms: N,N-Dibutylbenzenesulfonamide; N,N-Dibutylbenzenesulfonamide; N,N-Dibutylbenzenesulphonamide; N,N-二丁基苯磺酰胺

Database IDs

• CAS Number: 5339-59-3
• MDL Number: MFCD00151808
• Beilstein Number: 2852807
• PubChem SID: 160973261
• PubChem CID: 220596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6744268
• LogD (pH = 7.4): 3.6744268
• Log P: 3.6744268
• Molar Refractivity: 75.7565 cm^3
• Polarizability: 30.328783 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211-212°C/17mm
• Refractive Index: 1.5090

Safety Information

• Storage Warning: Irritant
• Safety Statements: 24/25
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%