(2S)-3-chloro-2-hydroxy(2H5)propyl octadecanoate

• ChemBase ID: 177866
• Molecular Formular: C21H41ClO3
• Molecular Mass: 377.00144
• Monoisotopic Mass: 376.27442285
• SMILES: C(C(CCl)O)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CCl)O
• InChI: InChI=1S/C21H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,23H,2-19H2,1H3
• InChIKey: FNBUARDMABVKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-chloro-2-hydroxy(^2H₅)propyl octadecanoate
• IUPAC Traditional name: (2S)-3-chloro-2-hydroxy(^2H₅)propyl octadecanoate
• Synonyms: Octadecanoic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester; Stearic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester; rac 2-Stearoyl-3-chloropropanediol, 95%

Database IDs

• CAS Number: 1329611-08-6
• PubChem SID: 164233776
• PubChem CID: 71752239

CALCULATED PROPERTIES

• Acid pKa: 13.574738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.325769
• LogD (pH = 7.4): 7.325769
• Log P: 7.325769
• Molar Refractivity: 106.3605 cm^3
• Polarizability: 42.601204 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false