diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate

C15H20O8S — CID 10067066

IUPACdiethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H20O8S/c1-4-21-14(17)12(16)13(15(18)22-5-2)23-24(19,20)11-8-6-10(3)7-9-11/h6-9,12-13,16H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyCNLOWGMSIACIFE-STQMWFEESA-N
MW360.38 g/mol
LogP0.56
Rot. Bonds8

About diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate

diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 10067066) has the molecular formula C15H20O8S and a molecular weight of 360.38 g/mol. Its IUPAC name is diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Namediethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID10067066
Molecular FormulaC15H20O8S
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC Namediethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H20O8S/c1-4-21-14(17)12(16)13(15(18)22-5-2)23-24(19,20)11-8-6-10(3)7-9-11/h6-9,12-13,16H,4-5H2,1-3H3/t12-,13-/m0/s1
InChIKeyCNLOWGMSIACIFE-STQMWFEESA-N
XLogP0.56
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
(S)-2-(Toluene-4-sulfonyloxy)-propionic acid
CID 12761562
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
CID 10967632
Ethyl (R)-2-(tosyloxy)propanoate
CID 12761561
(2R)-2-[[(4-Methylphenyl)sulfonyl]oxy]propanoic acid
CID 12761563
t-Butyl (2s)-(p-tolylsulfonyloxy)propionate
CID 13563150
Toluene-4-sulfonyl lactate
CID 53830486

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate (CID 10067066) is diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate is CCOC(=O)[C@@H](O)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is CNLOWGMSIACIFE-STQMWFEESA-N. The full InChI is InChI=1S/C15H20O8S/c1-4-21-14(17)12(16)13(15(18)22-5-2)23-24(19,20)11-8-6-10(3)7-9-11/h6-9,12-13,16H,4-5H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate has a molecular weight of 360.38 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 10067066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).