ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate

C25H26O4S — CID 134086913

IUPACethyl 4-benzylsulfonyl-3,4-diphenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26O4S/c1-2-29-24(26)18-23(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)30(27,28)19-20-12-6-3-7-13-20/h3-17,23,25H,2,18-19H2,1H3
InChIKeyLGWNELVXSPCFIR-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.08
Rot. Bonds9

About ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate

ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate (PubChem CID 134086913) has the molecular formula C25H26O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate.

Molecular Properties

Compound Nameethyl 4-benzylsulfonyl-3,4-diphenylbutanoate
PubChem CID134086913
Molecular FormulaC25H26O4S
Molecular Weight422.55 g/mol
Exact Mass422.16
IUPAC Nameethyl 4-benzylsulfonyl-3,4-diphenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26O4S/c1-2-29-24(26)18-23(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)30(27,28)19-20-12-6-3-7-13-20/h3-17,23,25H,2,18-19H2,1H3
InChIKeyLGWNELVXSPCFIR-UHFFFAOYSA-N
XLogP5.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione
CID 139148215
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate?
The IUPAC name of ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate (CID 134086913) is ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate.
What is the SMILES notation for ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate?
The canonical SMILES for ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate is CCOC(=O)CC(c1ccccc1)C(c1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate?
The InChIKey is LGWNELVXSPCFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S/c1-2-29-24(26)18-23(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)30(27,28)19-20-12-6-3-7-13-20/h3-17,23,25H,2,18-19H2,1H3.
What are the key properties of ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate?
ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate has a molecular weight of 422.55 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate is sourced from PubChem (CID 134086913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).