11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Medium-chain fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP 3.82 ALOGPS
logS -4.2 ALOGPS
Water Solubility 1.51e-02 g/l ALOGPS
logP 4.03 ChemAxon
IUPAC Name 11-[(sulfanylcarbonyl)oxy]undecanoic acid ChemAxon
Traditional IUPAC Name 11-[(sulfanylcarbonyl)oxy]undecanoic acid ChemAxon
Molecular Weight 262.366 ChemAxon
Monoisotopic Weight 262.123879882 ChemAxon
SMILES OC(=O)CCCCCCCCCCOC(S)=O ChemAxon
Molecular Formula C12H22O4S ChemAxon
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) ChemAxon
InChIKey InChIKey=XSZQJZYGKSSUAF-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 63.6 ChemAxon
Refractivity 68.43 ChemAxon
Polarizability 30.03 ChemAxon
Rotatable Bond Count 12 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 2.99 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • 3-oxoacyl-[acyl-carrier-protein] synthase 3 : in Mycobacterium tuberculosis