2-dodecylbenzene-1-sulfonic acid

• ChemBase ID: 287205
• Molecular Formular: C18H30O3S
• Molecular Mass: 326.494
• Monoisotopic Mass: 326.19156582
• SMILES: CCCCCCCCCCCCc1c(cccc1)S(=O)(=O)O
• Canonical SMILES: CCCCCCCCCCCCc1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)
• InChIKey: WBIQQQGBSDOWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-dodecylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2-dodecylbenzenesulfonic acid
• Synonyms: 2-Dodecylbenzenesulfonic acid

Database IDs

• CAS Number: 27176-87-0
• MDL Number: MFCD00066677
• PubChem SID: 180672736
• PubChem CID: 25457

CALCULATED PROPERTIES

• Acid pKa: -1.6391466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.181438
• LogD (pH = 7.4): 4.1814303
• Log P: 6.5578294
• Molar Refractivity: 92.3327 cm^3
• Polarizability: 36.915688 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 98%