dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate

C18H13Cl3O7S — CID 126076542

IUPACdimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C18H13Cl3O7S/c1-26-17(22)14(18(23)27-2)8-10-7-12(20)9-15(21)16(10)28-29(24,25)13-5-3-11(19)4-6-13/h3-9H,1-2H3
InChIKeyXVMVQTQDHIAUNK-UHFFFAOYSA-N
MW479.72 g/mol
LogP4.14
Rot. Bonds6

About dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate

dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate (PubChem CID 126076542) has the molecular formula C18H13Cl3O7S and a molecular weight of 479.72 g/mol. Its IUPAC name is dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
PubChem CID126076542
Molecular FormulaC18H13Cl3O7S
Molecular Weight479.72 g/mol
Exact Mass477.94
IUPAC Namedimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C18H13Cl3O7S/c1-26-17(22)14(18(23)27-2)8-10-7-12(20)9-15(21)16(10)28-29(24,25)13-5-3-11(19)4-6-13/h3-9H,1-2H3
InChIKeyXVMVQTQDHIAUNK-UHFFFAOYSA-N
XLogP4.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126074372
dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126071501
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126075860
[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098706
[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078705
(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
CID 22886382
[2,4-dichloro-6-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 2742135
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126079026
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651
[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071631
dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
CID 126075940

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate (CID 126076542) is dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate is COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate?
The InChIKey is XVMVQTQDHIAUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3O7S/c1-26-17(22)14(18(23)27-2)8-10-7-12(20)9-15(21)16(10)28-29(24,25)13-5-3-11(19)4-6-13/h3-9H,1-2H3.
What are the key properties of dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate?
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate has a molecular weight of 479.72 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate is sourced from PubChem (CID 126076542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).