4-butylbenzene-1-sulfonamide

• ChemBase ID: 81597
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(c1ccc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)
• InChIKey: IWEMSJAOIKQBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzene-1-sulfonamide
• IUPAC Traditional name: P-butylbenzenesulfonamide
• Synonyms: 4-n-Butylbenzenesulfonamide; 4-Butylbenzenesulphonamide; 4-正丁基苯磺胺

Database IDs

• CAS Number: 1135-00-8
• MDL Number: MFCD00465202
• PubChem SID: 162068716
• PubChem CID: 2054776

CALCULATED PROPERTIES

• Acid pKa: 10.431265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4263995
• LogD (pH = 7.4): 2.4260461
• Log P: 2.426404
• Molar Refractivity: 57.0601 cm^3
• Polarizability: 22.888998 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C; 93-95°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%