12-(methanesulfonylsulfanyl)dodecanoic acid

• ChemBase ID: 163804
• Molecular Formular: C13H26O4S2
• Molecular Mass: 310.47314
• Monoisotopic Mass: 310.12725131
• SMILES: CS(=O)(=O)SCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C13H26O4S2/c1-19(16,17)18-12-10-8-6-4-2-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)
• InChIKey: OOZVWMXYWBVLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(methanesulfonylsulfanyl)dodecanoic acid
• IUPAC Traditional name: 12-(methanesulfonylsulfanyl)dodecanoic acid
• Synonyms: 11-Carboxyundecyl Methanethiosulfonate

Database IDs

• PubChem SID: 162257939
• PubChem CID: 71314557

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0577972
• Log P: 3.4727378
• Molar Refractivity: 79.8597 cm^3
• Polarizability: 32.52252 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true
• Acid pKa: 4.9520197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8169324

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid