CASTOR OIL, SULFATED

General Information

Mainterm	CASTOR OIL, SULFATED
CAS Reg.No.(or other ID)	8002-33-3
Regnum	177.2800 176.210

From www.fda.gov

Computed Descriptors

2D Structure
CID	71773166
IUPAC Name	disodium;(Z,12R)-12-hydroxy-18-sulfonatooctadec-9-enoate
InChI	InChI=1S/C18H34O6S.2Na/c19-17(14-10-7-8-12-16-25(22,23)24)13-9-5-3-1-2-4-6-11-15-18(20)21;;/h5,9,17,19H,1-4,6-8,10-16H2,(H,20,21)(H,22,23,24);;/q;2*+1/p-2/b9-5-;;/t17-;;/m0../s1
InChI Key	GBHFRFNAIRYOIZ-WHYMNKIFSA-L
Canonical SMILES	C(CCCC=CCC(CCCCCCS(=O)(=O)[O-])O)CCCC(=O)[O-].[Na+].[Na+]
Molecular Formula	C18H32Na2O6S
Wikipedia	sulfated castor oil

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	422.488
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	15
Complexity	434.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O D B 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 A A A A A A A A G g Q A C A A A C B S k w A K A C A A A A g K I A C D S C H B A A A A g A A A I C A E A A A g A E B I A A Q A A Q A A E w 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 Area	126.0
Monoisotopic Mass	422.171
Exact Mass	422.171
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Hydrocarbon derivatives Alkanesulfonic acids Thia fatty acids Organic oxides Organic sodium salts Sulfonyls Organic cations Organosulfonic acids Unsaturated fatty acids Carboxylic acids Secondary alcohols Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Hydroxy fatty acid - Thia fatty acid - Unsaturated fatty acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid salt - Secondary alcohol - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

From ClassyFire