SODIUM 1,3-DIMETHYL 5-SULFOISOPHTHALATE

General Information

Mainterm	SODIUM 1,3-DIMETHYL 5-SULFOISOPHTHALATE
CAS Reg.No.(or other ID)	3965-55-7
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	23675796
IUPAC Name	sodium;3,5-bis(methoxycarbonyl)benzenesulfonate
InChI	InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
InChI Key	LLHSEQCZSNZLRI-UHFFFAOYSA-M
Canonical SMILES	COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC.[Na+]
Molecular Formula	C10H9NaO7S
Wikipedia	sodium 1,3-dimethyl 5-sulfoisophthalate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	296.225
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Complexity	404.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O C 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 w A A A A A A A A A A A B A A A A G g Q A A A A A D A C A 2 A I y C Y A A B A K I A i D S C H B C A E A k A A A A i B k A C M g I J j K A N R i A M Q A k w A E I q Y e I 7 m i O A A A C g A A A A A A A A A U A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	118.0
Monoisotopic Mass	295.997
Exact Mass	295.997
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
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	Phthalic acid and derivatives - Phthalate esters
Direct Parent	m-Phthalate esters
Alternative Parents	Benzenesulfonyl compounds Sulfonyls M-phthalic acid and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Dicarboxylic acids and derivatives Organosulfonic acids Benzoyl derivatives Benzoic acid esters Methyl esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Methyl ester - Carboxylic acid ester - Organic alkali metal salt - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic sodium salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.

From ClassyFire