4-tridecylbenzene-1-sulfonic acid

• ChemBase ID: 303138
• Molecular Formular: C19H32O3S
• Molecular Mass: 340.52058
• Monoisotopic Mass: 340.20721588
• SMILES: C(c1ccc(cc1)S(=O)(=O)O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22/h14-17H,2-13H2,1H3,(H,20,21,22)
• InChIKey: ANZWOARUBDXLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tridecylbenzene-1-sulfonic acid
• IUPAC Traditional name: tridecylbenzenesulfonic acid
• Synonyms: LABSA; Linear alkylbenzenesulfonic acid; 线性重烷基苯磺酸

Database IDs

• CAS Number: 68584-22-5
• EC Number: 271-528-9
• MDL Number: MFCD00147445

CALCULATED PROPERTIES

• Acid pKa: -1.8357934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6260037
• LogD (pH = 7.4): 4.625999
• Log P: 7.002398
• Molar Refractivity: 96.9337 cm^3
• Polarizability: 38.756275 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• RTECS: DB4290000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2586
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%