dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate

C19H24O6S — CID 11014394

IUPACdimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O6S/c1-5-14-10-19(17(20)24-3,18(21)25-4)11-15(14)12-26(22,23)16-8-6-13(2)7-9-16/h5-9,14-15H,1,10-12H2,2-4H3
InChIKeyMAVOELKQRNIQCZ-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.31
Rot. Bonds6

About dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate

dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (PubChem CID 11014394) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
PubChem CID11014394
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Namedimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O6S/c1-5-14-10-19(17(20)24-3,18(21)25-4)11-15(14)12-26(22,23)16-8-6-13(2)7-9-16/h5-9,14-15H,1,10-12H2,2-4H3
InChIKeyMAVOELKQRNIQCZ-UHFFFAOYSA-N
XLogP2.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
cis-methyl (1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344114
trans-methyl (1S,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344147
cis-methyl (1S,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344210
trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344279
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (CID 11014394) is dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)CC1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is MAVOELKQRNIQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6S/c1-5-14-10-19(17(20)24-3,18(21)25-4)11-15(14)12-26(22,23)16-8-6-13(2)7-9-16/h5-9,14-15H,1,10-12H2,2-4H3.
What are the key properties of dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethenyl-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11014394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).