trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide

C23H14Cl2Na3O9S- — CID 156628541

IUPACtrisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide
SMILESCC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C([C-]=O)C1=O.[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C23H15Cl2O8S.3Na.H2O/c1-10-5-12(7-14(9-26)21(10)27)18(13-6-11(2)22(28)15(8-13)23(29)30)19-16(24)3-4-17(20(19)25)34(31,32)33;;;;/h3-8,28H,1-2H3,(H,29,30)(H,31,32,33);;;;1H2/q-1;3*+1;/p-3/b18-12+;;;;
InChIKeyDGMYGFWQUUGLLV-SFCSVCHPSA-K
MW606.30 g/mol
LogP-6.52
Rot. Bonds5

About trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide

trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide (PubChem CID 156628541) has the molecular formula C23H14Cl2Na3O9S- and a molecular weight of 606.30 g/mol. Its IUPAC name is trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide.

Molecular Properties

Compound Nametrisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide
PubChem CID156628541
Molecular FormulaC23H14Cl2Na3O9S-
Molecular Weight606.30 g/mol
Exact Mass604.94
IUPAC Nametrisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide
SMILESCC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C([C-]=O)C1=O.[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C23H15Cl2O8S.3Na.H2O/c1-10-5-12(7-14(9-26)21(10)27)18(13-6-11(2)22(28)15(8-13)23(29)30)19-16(24)3-4-17(20(19)25)34(31,32)33;;;;/h3-8,28H,1-2H3,(H,29,30)(H,31,32,33);;;;1H2/q-1;3*+1;/p-3/b18-12+;;;;
InChIKeyDGMYGFWQUUGLLV-SFCSVCHPSA-K
XLogP-6.52
TPSA181.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.30
LogP ≤ 5-6.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide with MolForge

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Related Compounds

disodium;(3E)-3-[(3-carboxy-5-methyl-4-oxidophenyl)-(2,6-dichlorophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 146120974
5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 11970743
trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
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CID 101303842
trisodium;2,5-disulfonatobenzoate
CID 45357667
sodium 2-[(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 3260155
barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
CID 139842253
disodium;2,3-dihydroxybenzene-1,4-disulfonate
CID 15046734
disodium;2-hydroxy-3-methylbenzene-1,4-disulfonate
CID 118522856
sodium 4-chloro-2,5-dimethylbenzoate
CID 141218473
sodium 5-bromo-2-chlorobenzoate
CID 138319500
2-methyl-6-sulfonatobenzoate
CID 20760991

Frequently Asked Questions

What is the IUPAC name of trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide?
The IUPAC name of trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide (CID 156628541) is trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide.
What is the SMILES notation for trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide?
The canonical SMILES for trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide is CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C([C-]=O)C1=O.[Na+].[Na+].[Na+].[OH-].
What is the InChIKey of trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide?
The InChIKey is DGMYGFWQUUGLLV-SFCSVCHPSA-K. The full InChI is InChI=1S/C23H15Cl2O8S.3Na.H2O/c1-10-5-12(7-14(9-26)21(10)27)18(13-6-11(2)22(28)15(8-13)23(29)30)19-16(24)3-4-17(20(19)25)34(31,32)33;;;;/h3-8,28H,1-2H3,(H,29,30)(H,31,32,33);;;;1H2/q-1;3*+1;/p-3/b18-12+;;;;.
What are the key properties of trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide?
trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide has a molecular weight of 606.30 g/mol, XLogP of -6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-[(E)-(2,6-dichloro-3-sulfonatophenyl)-[3-methyl-4-oxo-5-(oxomethyl)cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxy-3-methylbenzoate;hydroxide is sourced from PubChem (CID 156628541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).