diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate

C27H32O8S — CID 164668400

IUPACdiethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(Cc2ccc(C(=O)OC)cc2)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H32O8S/c1-4-34-25(29)27(26(30)35-5-2)16-21(15-19-11-13-20(14-12-19)24(28)33-3)22(17-27)18-36(31,32)23-9-7-6-8-10-23/h6-14,21-22H,4-5,15-18H2,1-3H3
InChIKeyIWCMVGMXQODISN-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.63
Rot. Bonds10

About diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate

diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate (PubChem CID 164668400) has the molecular formula C27H32O8S and a molecular weight of 516.61 g/mol. Its IUPAC name is diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate
PubChem CID164668400
Molecular FormulaC27H32O8S
Molecular Weight516.61 g/mol
Exact Mass516.18
IUPAC Namediethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(Cc2ccc(C(=O)OC)cc2)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H32O8S/c1-4-34-25(29)27(26(30)35-5-2)16-21(15-19-11-13-20(14-12-19)24(28)33-3)22(17-27)18-36(31,32)23-9-7-6-8-10-23/h6-14,21-22H,4-5,15-18H2,1-3H3
InChIKeyIWCMVGMXQODISN-UHFFFAOYSA-N
XLogP3.63
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.63
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'}

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Related Compounds

Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
Methyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 958564
Ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate
CID 134952466
Methyl 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzoate
CID 154714012
6-(Difluoro(phenylsulfonyl)methyl)-3,7-dimethyloctyl 4-methylbenzoate
CID 163297698
Methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate
CID 7624157
Methyl 4-[(3,5-ditert-butylphenyl)methylsulfonylmethyl]benzoate
CID 10884226
[3-(Benzenesulfonyl)-1-phenyldecan-4-yl] benzoate
CID 15310100
Ethyl 2-(benzenesulfonylmethyl)benzoate
CID 16664460
Bis-[3-(4-t-butyl-benzoyloxy)-propyl]-sulfide
CID 129659127
ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate
CID 162393414
methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate
CID 162417474

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate (CID 164668400) is diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(Cc2ccc(C(=O)OC)cc2)C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is IWCMVGMXQODISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8S/c1-4-34-25(29)27(26(30)35-5-2)16-21(15-19-11-13-20(14-12-19)24(28)33-3)22(17-27)18-36(31,32)23-9-7-6-8-10-23/h6-14,21-22H,4-5,15-18H2,1-3H3.
What are the key properties of diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate?
diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 516.61 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 164668400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).