dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate

C21H21ClO8S — CID 126071501

IUPACdimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
SMILESCCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21ClO8S/c1-5-29-18-12-14(10-16(20(23)27-3)21(24)28-4)11-17(22)19(18)30-31(25,26)15-8-6-13(2)7-9-15/h6-12H,5H2,1-4H3
InChIKeyHNWHZRNQJLZQLD-UHFFFAOYSA-N
MW468.91 g/mol
LogP3.54
Rot. Bonds8

About dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate

dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate (PubChem CID 126071501) has the molecular formula C21H21ClO8S and a molecular weight of 468.91 g/mol. Its IUPAC name is dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
PubChem CID126071501
Molecular FormulaC21H21ClO8S
Molecular Weight468.91 g/mol
Exact Mass468.06
IUPAC Namedimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
SMILESCCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21ClO8S/c1-5-29-18-12-14(10-16(20(23)27-3)21(24)28-4)11-17(22)19(18)30-31(25,26)15-8-6-13(2)7-9-15/h6-12H,5H2,1-4H3
InChIKeyHNWHZRNQJLZQLD-UHFFFAOYSA-N
XLogP3.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126223119
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
CID 126075940

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate (CID 126071501) is dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate is CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate?
The InChIKey is HNWHZRNQJLZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO8S/c1-5-29-18-12-14(10-16(20(23)27-3)21(24)28-4)11-17(22)19(18)30-31(25,26)15-8-6-13(2)7-9-15/h6-12H,5H2,1-4H3.
What are the key properties of dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate?
dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate has a molecular weight of 468.91 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate is sourced from PubChem (CID 126071501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).