dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate

C30H32O6SSe — CID 101221914

IUPACdimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CS(=O)(=O)c2ccc(C)cc2)C(C([Se]c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H32O6SSe/c1-21-14-16-24(17-15-21)37(33,34)20-23-18-30(28(31)35-2,29(32)36-3)19-26(23)27(22-10-6-4-7-11-22)38-25-12-8-5-9-13-25/h4-17,23,26-27H,18-20H2,1-3H3
InChIKeyFNRCDOSVMYUTES-UHFFFAOYSA-N
MW599.61 g/mol
LogP3.90
Rot. Bonds9

About dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate

dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate (PubChem CID 101221914) has the molecular formula C30H32O6SSe and a molecular weight of 599.61 g/mol. Its IUPAC name is dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
PubChem CID101221914
Molecular FormulaC30H32O6SSe
Molecular Weight599.61 g/mol
Exact Mass600.11
IUPAC Namedimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CS(=O)(=O)c2ccc(C)cc2)C(C([Se]c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H32O6SSe/c1-21-14-16-24(17-15-21)37(33,34)20-23-18-30(28(31)35-2,29(32)36-3)19-26(23)27(22-10-6-4-7-11-22)38-25-12-8-5-9-13-25/h4-17,23,26-27H,18-20H2,1-3H3
InChIKeyFNRCDOSVMYUTES-UHFFFAOYSA-N
XLogP3.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 11756870
1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
CID 10341336
8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione
CID 10346934
dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate
CID 11122697
4-methyl-N-(2-phenyl-2-phenylselanylethyl)benzenesulfonamide
CID 86197769
trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate
CID 101382251
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 15423562
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate (CID 101221914) is dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CS(=O)(=O)c2ccc(C)cc2)C(C([Se]c2ccccc2)c2ccccc2)C1.
What is the InChIKey of dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is FNRCDOSVMYUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6SSe/c1-21-14-16-24(17-15-21)37(33,34)20-23-18-30(28(31)35-2,29(32)36-3)19-26(23)27(22-10-6-4-7-11-22)38-25-12-8-5-9-13-25/h4-17,23,26-27H,18-20H2,1-3H3.
What are the key properties of dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate?
dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 599.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101221914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).