diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate

C16H21ClO7S — CID 171755856

IUPACdiethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
SMILESCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C16H21ClO7S/c1-4-13(15(18)22-5-2)14(16(19)23-6-3)24-25(20,21)12-9-7-11(17)8-10-12/h7-10,13-14H,4-6H2,1-3H3/t13-,14+/m0/s1
InChIKeyIKKLQPABXFNNJF-UONOGXRCSA-N
MW392.86 g/mol
LogP2.57
Rot. Bonds9

About diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate

diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate (PubChem CID 171755856) has the molecular formula C16H21ClO7S and a molecular weight of 392.86 g/mol. Its IUPAC name is diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
PubChem CID171755856
Molecular FormulaC16H21ClO7S
Molecular Weight392.86 g/mol
Exact Mass392.07
IUPAC Namediethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
SMILESCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C16H21ClO7S/c1-4-13(15(18)22-5-2)14(16(19)23-6-3)24-25(20,21)12-9-7-11(17)8-10-12/h7-10,13-14H,4-6H2,1-3H3/t13-,14+/m0/s1
InChIKeyIKKLQPABXFNNJF-UONOGXRCSA-N
XLogP2.57
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 132531056
ethyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 162401100
methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
CID 162401101
(5,5-Dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate
CID 45266880
3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone
CID 51351697
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate
CID 87432439
2-(4-Chlorophenyl)sulfonyloxypropyl 2-ethyl-2-methylbutanoate
CID 140416836
dipropyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755844
diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
CID 171755850
dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
CID 171755851
dimethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755852
dipropan-2-yl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755861

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
The IUPAC name of diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate (CID 171755856) is diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate.
What is the SMILES notation for diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
The canonical SMILES for diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate is CCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
The InChIKey is IKKLQPABXFNNJF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21ClO7S/c1-4-13(15(18)22-5-2)14(16(19)23-6-3)24-25(20,21)12-9-7-11(17)8-10-12/h7-10,13-14H,4-6H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate?
diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate has a molecular weight of 392.86 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate is sourced from PubChem (CID 171755856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).