Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate

Name: Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate
SKU: ACM94160197
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CAS

94160-19-7

Catalog Number

ACM94160197

Category

Other Products

Molecular Weight

522.367528 [g/mol]

Molecular Formula

C22H13Na3O9S

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Specification

Synonyms

94160-19-7, 5-[3-(Sodiooxycarbonyl)-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene[2-(sodiosulfo)phenyl]methyl]-2-hydroxybenzoic acid sodium salt

IUPAC Name

trisodium;5-[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-2-oxidobenzoate

Canonical SMILES

CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=CC(=O)C(=C2)C(=O)[O-])C3=CC=CC=C3S(=O)(=O)O.[Na+].[Na+].[Na+]

InChI Key

AGXZNJSMCYZGOB-UHFFFAOYSA-K

EC Number

303-301-8

Exact Mass

521.99700

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate?

The molecular formula is C22H13Na3O9S.

What is the molecular weight of Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate?

The molecular weight is 522.4 g/mol.

When was Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate created and modified?

It was created on 2016-04-07 and modified on 2023-12-30.

What is the IUPAC name of Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate?

The IUPAC name is trisodium;5-[(E)-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate.

What is the InChIKey of Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate?

The InChIKey is AGXZNJSMCYZGOB-VEWWMAHHSA-K.

How many hydrogen bond donor counts does Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate have?

It has 1 hydrogen bond donor count.

What is the hydrogen bond acceptor count of Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate?

It has 9 hydrogen bond acceptor counts.

What is the exact mass of Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate?

The exact mass is 521.99733601 g/mol.

How many rotatable bond counts does Trisodium 5-[(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfonatophenyl)methyl]salicylate have?

It has 5 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.