dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate

C22H28O8S — CID 10253332

IUPACdimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
SMILESC=CC(CC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O8S/c1-6-18(31(26,27)19-11-9-16(2)10-12-19)15-22(20(24)28-4,21(25)29-5)13-7-8-14-30-17(3)23/h6-12,18H,1,13-15H2,2-5H3/b8-7-
InChIKeyOQSYNUGDDDVUSM-FPLPWBNLSA-N
MW452.53 g/mol
LogP2.56
Rot. Bonds11

About dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate

dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate (PubChem CID 10253332) has the molecular formula C22H28O8S and a molecular weight of 452.53 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
PubChem CID10253332
Molecular FormulaC22H28O8S
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate
SMILESC=CC(CC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O8S/c1-6-18(31(26,27)19-11-9-16(2)10-12-19)15-22(20(24)28-4,21(25)29-5)13-7-8-14-30-17(3)23/h6-12,18H,1,13-15H2,2-5H3/b8-7-
InChIKeyOQSYNUGDDDVUSM-FPLPWBNLSA-N
XLogP2.56
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
Ethyl 2-(tosylmethyl)acrylate
CID 11011004
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
Butyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 21636809
Diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate
CID 10525149
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
CID 11145569
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679
Ethyl 2-(4-methylphenyl)sulfonylbutanoate
CID 13172877

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate (CID 10253332) is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate is C=CC(CC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
The InChIKey is OQSYNUGDDDVUSM-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H28O8S/c1-6-18(31(26,27)19-11-9-16(2)10-12-19)15-22(20(24)28-4,21(25)29-5)13-7-8-14-30-17(3)23/h6-12,18H,1,13-15H2,2-5H3/b8-7-.
What are the key properties of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate?
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate has a molecular weight of 452.53 g/mol, XLogP of 2.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[2-(4-methylphenyl)sulfonylbut-3-enyl]propanedioate is sourced from PubChem (CID 10253332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).