11-[(sulfanylcarbonyl)oxy]undecanoic acid

• ChemBase ID: 6315
• Molecular Formular: C12H22O4S
• Molecular Mass: 262.36568
• Monoisotopic Mass: 262.12388018
• SMILES: O=C(O)CCCCCCCCCCOC(=O)S
• Canonical SMILES: OC(=O)CCCCCCCCCCOC(=O)S
• InChI: InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
• InChIKey: XSZQJZYGKSSUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(sulfanylcarbonyl)oxy]undecanoic acid
• IUPAC Traditional name: 11-[(sulfanylcarbonyl)oxy]undecanoic acid
• Synonyms: 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID

Database IDs

• PubChem SID: 162103417
• PubChem CID: 24778468

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.991154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.243462
• LogD (pH = 7.4): 0.46739605
• Log P: 4.025098
• Molar Refractivity: 68.4271 cm^3
• Polarizability: 27.257141 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.82
• LOG S: -4.24
• Solubility (Water): 1.51e-02 g/l

DETAILS

DrugBank - DB08712

Drug information: experimental