dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate

C18H22O6S — CID 134900727

IUPACdimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(S(=O)(=O)c2ccc(C)cc2)CC1C(=O)OC
InChIInChI=1S/C18H22O6S/c1-5-13-10-18(17(20)24-4,11-15(13)16(19)23-3)25(21,22)14-8-6-12(2)7-9-14/h5-9,13,15H,1,10-11H2,2-4H3
InChIKeyARONYWFJBBYQIH-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.07
Rot. Bonds5

About dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate

dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate (PubChem CID 134900727) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate
PubChem CID134900727
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Namedimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(S(=O)(=O)c2ccc(C)cc2)CC1C(=O)OC
InChIInChI=1S/C18H22O6S/c1-5-13-10-18(17(20)24-4,11-15(13)16(19)23-3)25(21,22)14-8-6-12(2)7-9-14/h5-9,13,15H,1,10-11H2,2-4H3
InChIKeyARONYWFJBBYQIH-UHFFFAOYSA-N
XLogP2.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
methyl (2R)-2-[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]propanoate
CID 11460566
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525
Ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 13350799
methyl (2S,3aR,7aR)-7a-(benzenesulfonyl)-2,5-dimethyl-7-oxo-1,3,3a,4-tetrahydroindene-2-carboxylate
CID 13943368
Methyl 12-tosyl-cis-9-octadecenoate
CID 129726416
trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate
CID 134934491
cis-methyl (1S,2R)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate
CID 134934563
methyl (5E)-5-[(4-methylphenyl)sulfonylmethylidene]nonanoate
CID 138974112
Cyclopentanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, 1-methylethyl ester
CID 178046
(1R,2R,3S,4S)-2-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 102281938

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate (CID 134900727) is dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate is C=CC1CC(C(=O)OC)(S(=O)(=O)c2ccc(C)cc2)CC1C(=O)OC.
What is the InChIKey of dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate?
The InChIKey is ARONYWFJBBYQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-5-13-10-18(17(20)24-4,11-15(13)16(19)23-3)25(21,22)14-8-6-12(2)7-9-14/h5-9,13,15H,1,10-11H2,2-4H3.
What are the key properties of dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate?
dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethenyl-1-(4-methylphenyl)sulfonylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 134900727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).