SODIUM (4-METHOXYBENZOYLOXY)ACETATE

General Information

Mainterm	SODIUM (4-METHOXYBENZOYLOXY)ACETATE
Doc Type	EAF
CAS Reg.No.(or other ID)	17114-82-8
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	56844155
IUPAC Name	sodium;2-(4-methoxybenzoyl)oxyacetate
InChI	InChI=1S/C10H10O5.Na/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1
InChI Key	DCRRSNRLZYMWBH-UHFFFAOYSA-M
Canonical SMILES	COC1=CC=C(C=C1)C(=O)OCC(=O)[O-].[Na+]
Molecular Formula	C10H9NaO5
Wikipedia	sodium (4-methoxybenzoyloxy)acetate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	232.167
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Complexity	235.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A S g m A I y D o A A B A C I A i D S C A I C C A A k I A A I i A F G C M g N J j K E N R 6 C M S A k w B E K q Y e I 7 C z O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	75.7
Monoisotopic Mass	232.035
Exact Mass	232.035
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Methoxybenzoic acids and derivatives
Direct Parent	P-methoxybenzoic acids and derivatives
Alternative Parents	Alkyl aryl ethers Methoxybenzenes Carboxylic acid esters Phenoxy compounds Benzoic acid esters Hydrocarbon derivatives Organic oxides Organic sodium salts Benzoyl derivatives Dicarboxylic acids and derivatives Anisoles Carbonyl compounds Carboxylic acids Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-methoxybenzoic acid or derivatives - Benzoate ester - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid derivative - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Organic salt - Carbonyl group - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

From ClassyFire