9-OCTADECANOIC ACID (Z)-, 2-MERCAPTOETHYL ESTER, REACTION PRODUCTSWITH DICHLORODIMETHYLSTANNANE, SODIUM SULFIDE (NA2S) AND TRICHLOROMETHYLSTANNANE

General Information

Mainterm9-OCTADECANOIC ACID (Z)-, 2-MERCAPTOETHYL ESTER, REACTION PRODUCTSWITH DICHLORODIMETHYLSTANNANE, SODIUM SULFIDE (NA2S) AND TRICHLOROMETHYLSTANNANE
CAS Reg.No.(or other ID)68442-12-6
Regnum 178.2010

From www.fda.gov

Computed Descriptors

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2D Structure
CID6440409
IUPAC Namedisodium;dichloro(dimethyl)stannane;2-sulfanylethyl (Z)-octadec-9-enoate;trichloro(methyl)stannane;sulfide
InChIInChI=1S/C20H38O2S.3CH3.5ClH.2Na.S.2Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;;;;;;;;;;;/h9-10,23H,2-8,11-19H2,1H3;3*1H3;5*1H;;;;;/q;;;;;;;;;2*+1;-2;+2;+3/p-5/b10-9-;;;;;;;;;;;;;
InChI KeyPXNYEDIULCHFKR-BUIQNKGESA-I
Canonical SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCS.C[Sn](C)(Cl)Cl.C[Sn](Cl)(Cl)Cl.[Na+].[Na+].[S-2]
Molecular FormulaC23H47Cl5Na2O2S2Sn2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight880.397
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Complexity336.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 M D B n A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A C A C k w A K C C A A A B A S I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E g A A I A A O I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area28.3
Monoisotopic Mass879.93
Exact Mass879.926
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count36
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count6

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acid esters
Intermediate Tree NodesNot available
Direct ParentFatty acid esters
Alternative Parents
Molecular FrameworkNot available
SubstituentsFatty acid ester - Carboxylic acid ester - Dialkyltin salt - Alkylthiol - Carboxylic acid derivative - Organic metal halide - Monocarboxylic acid or derivatives - Organic metal salt - Dialkyltin - Metal alkyl halide - Organic alkali metal salt - Organic sodium salt - Organic salt - Organosulfur compound - Organooxygen compound - Organometallic compound - Organic oxygen compound - Organic tin salt - Monoalkyltin - Carbonyl group - Organic post-transition metal moeity - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

From ClassyFire