4-(hexadecane-1-sulfonyl)aniline

• ChemBase ID: 137967
• Molecular Formular: C22H39NO2S
• Molecular Mass: 381.61556
• Monoisotopic Mass: 381.27015049
• SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C22H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26(24,25)22-18-16-21(23)17-19-22/h16-19H,2-15,20,23H2,1H3
• InChIKey: CQZYNBUYMYMJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexadecane-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(hexadecane-1-sulfonyl)aniline
• Synonyms: 4-Hexadecylsulfonylaniline; 4-十六烷基磺酰苯胺

Database IDs

• CAS Number: 6052-20-6
• EC Number: 227-962-6
• MDL Number: MFCD00007888
• PubChem SID: 162232226
• PubChem CID: 80151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.795423
• LogD (pH = 7.4): 6.795539
• Log P: 6.795541
• Molar Refractivity: 113.7646 cm^3
• Polarizability: 45.082886 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)15SO2C6H4NH2