2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C20H13Cl2O4S- — CID 59075360

IUPAC2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESCc1ccc(/C(=C2/C=CC(=O)C(Cl)=C2)c2ccccc2S(=O)(=O)[O-])cc1Cl
InChIInChI=1S/C20H14Cl2O4S/c1-12-6-7-13(10-16(12)21)20(14-8-9-18(23)17(22)11-14)15-4-2-3-5-19(15)27(24,25)26/h2-11H,1H3,(H,24,25,26)/p-1/b20-14+
InChIKeyWKLDHCMJAYMAOI-XSFVSMFZSA-M
MW420.29 g/mol
LogP4.62
Rot. Bonds3

About 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 59075360) has the molecular formula C20H13Cl2O4S- and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
PubChem CID59075360
Molecular FormulaC20H13Cl2O4S-
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESCc1ccc(/C(=C2/C=CC(=O)C(Cl)=C2)c2ccccc2S(=O)(=O)[O-])cc1Cl
InChIInChI=1S/C20H14Cl2O4S/c1-12-6-7-13(10-16(12)21)20(14-8-9-18(23)17(22)11-14)15-4-2-3-5-19(15)27(24,25)26/h2-11H,1H3,(H,24,25,26)/p-1/b20-14+
InChIKeyWKLDHCMJAYMAOI-XSFVSMFZSA-M
XLogP4.62
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate with MolForge

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Related Compounds

sodium 2-[(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 3260155
2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
CID 119078164
2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 155613058
2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate
CID 152796679
(2-bromophenyl)-(3-chloro-4-methylphenyl)methanone
CID 24723106
4-(2-chlorophenyl)sulfonyl-2-methylbenzoic acid
CID 59604810
2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid
CID 23422379
(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one
CID 71193519
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
3-chloro-4-methylbenzamide;ethane
CID 162191867
4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
CID 2794568
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The IUPAC name of 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 59075360) is 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.
What is the SMILES notation for 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The canonical SMILES for 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is Cc1ccc(/C(=C2/C=CC(=O)C(Cl)=C2)c2ccccc2S(=O)(=O)[O-])cc1Cl.
What is the InChIKey of 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The InChIKey is WKLDHCMJAYMAOI-XSFVSMFZSA-M. The full InChI is InChI=1S/C20H14Cl2O4S/c1-12-6-7-13(10-16(12)21)20(14-8-9-18(23)17(22)11-14)15-4-2-3-5-19(15)27(24,25)26/h2-11H,1H3,(H,24,25,26)/p-1/b20-14+.
What are the key properties of 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 420.29 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 59075360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).