(tridodecyl-$l^{4}-sulfanyl)phosphonic acid

• ChemBase ID: 111494
• Molecular Formular: C36H77O3PS
• Molecular Mass: 621.033541
• Monoisotopic Mass: 620.53310395
• SMILES: CCCCCCCCCCCCS(CCCCCCCCCCCC)(CCCCCCCCCCCC)P(=O)(O)O
• Canonical SMILES: CCCCCCCCCCCCS(P(=O)(O)O)(CCCCCCCCCCCC)CCCCCCCCCCCC
• InChI: InChI=1S/C36H77O3PS/c1-4-7-10-13-16-19-22-25-28-31-34-41(40(37,38)39,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3,(H2,37,38,39)
• InChIKey: HNMSGBIQNFNAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (tridodecyl-$l^{4}-sulfanyl)phosphonic acid
• IUPAC Traditional name: tridodecyl-$l^{4}-sulfanylphosphonic acid
• Synonyms: S,S,S-TRILAURYLTHIONOPHOSPHATE

Database IDs

• PubChem SID: 162105780
• PubChem CID: 25022255

CALCULATED PROPERTIES

• Acid pKa: 3.8780527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 11.084529
• LogD (pH = 7.4): 10.378038
• Log P: 12.6276
• Molar Refractivity: 187.1448 cm^3
• Polarizability: 75.00098 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219493

MP Biomedicals Rare Chemical collection