diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate

C27H28O8S2 — CID 102289012

IUPACdiethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28O8S2/c1-3-34-25(28)24(26(29)35-4-2)23(20-14-8-5-9-15-20)27(36(30,31)21-16-10-6-11-17-21)37(32,33)22-18-12-7-13-19-22/h5-19,23-24,27H,3-4H2,1-2H3
InChIKeyJDZARHHAGJBCBU-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.79
Rot. Bonds11

About diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate

diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate (PubChem CID 102289012) has the molecular formula C27H28O8S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
PubChem CID102289012
Molecular FormulaC27H28O8S2
Molecular Weight544.65 g/mol
Exact Mass544.12
IUPAC Namediethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28O8S2/c1-3-34-25(28)24(26(29)35-4-2)23(20-14-8-5-9-15-20)27(36(30,31)21-16-10-6-11-17-21)37(32,33)22-18-12-7-13-19-22/h5-19,23-24,27H,3-4H2,1-2H3
InChIKeyJDZARHHAGJBCBU-UHFFFAOYSA-N
XLogP3.79
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
CID 54577206
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Methyl 4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
CID 76144017
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-methylphenyl)butanoate
CID 101966996
Methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate
CID 139256350
Methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
CID 139256351
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
CID 12831606
Methyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58344217
Ethyl 2-[4-(2,5-difluorophenyl)-4-(4-ethenylphenyl)sulfonylcyclohexyl]acetate
CID 69583995
Dimethyl 2-[1-[2-(4-fluorophenyl)sulfonylphenyl]ethyl]propanedioate
CID 69979338

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate?
The IUPAC name of diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate (CID 102289012) is diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate?
The canonical SMILES for diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate?
The InChIKey is JDZARHHAGJBCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8S2/c1-3-34-25(28)24(26(29)35-4-2)23(20-14-8-5-9-15-20)27(36(30,31)21-16-10-6-11-17-21)37(32,33)22-18-12-7-13-19-22/h5-19,23-24,27H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate?
diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate has a molecular weight of 544.65 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate is sourced from PubChem (CID 102289012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).