diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate

C16H22O7S — CID 171755850

IUPACdiethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H22O7S/c1-4-13(15(17)21-5-2)14(16(18)22-6-3)23-24(19,20)12-10-8-7-9-11-12/h7-11,13-14H,4-6H2,1-3H3/t13-,14+/m0/s1
InChIKeyIYTSSPRGRZPUMB-UONOGXRCSA-N
MW358.41 g/mol
LogP1.91
Rot. Bonds9

About diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate

diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (PubChem CID 171755850) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
PubChem CID171755850
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Namediethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H22O7S/c1-4-13(15(17)21-5-2)14(16(18)22-6-3)23-24(19,20)12-10-8-7-9-11-12/h7-11,13-14H,4-6H2,1-3H3/t13-,14+/m0/s1
InChIKeyIYTSSPRGRZPUMB-UONOGXRCSA-N
XLogP1.91
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.91
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

Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybutanedioate
CID 87671336
Ethyl 2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 132531052
dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate
CID 134871056
ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 162401099
(5,5-Dimethyl-2-oxotetrahydro-3-furanyl)methyl benzenesulfonate
CID 45266879
diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 10067066
1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 10097580
Methyl (2S,3S)-3-Methyl-2-(tosyloxy)pentanoate
CID 10424879
Tert-butyl 4-(benzenesulfonyloxy)-3-oxobutanoate
CID 13390693
Ethyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 14008484
1,4-Dimethyl 2-[(4-methylbenzenesulfonyl)oxy]butanedioate
CID 15506020

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The IUPAC name of diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (CID 171755850) is diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.
What is the SMILES notation for diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The canonical SMILES for diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate is CCOC(=O)[C@@H](CC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The InChIKey is IYTSSPRGRZPUMB-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22O7S/c1-4-13(15(17)21-5-2)14(16(18)22-6-3)23-24(19,20)12-10-8-7-9-11-12/h7-11,13-14H,4-6H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
diethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate has a molecular weight of 358.41 g/mol, XLogP of 1.91, 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-(benzenesulfonyloxy)-3-ethylbutanedioate is sourced from PubChem (CID 171755850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).