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

C15H20O8S — CID 10316463

IUPACdiethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)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+/m1/s1
InChIKeyCNLOWGMSIACIFE-OLZOCXBDSA-N
MW360.38 g/mol
LogP0.56
Rot. Bonds8

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

diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 10316463) has the molecular formula C15H20O8S and a molecular weight of 360.38 g/mol. Its IUPAC name is diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID10316463
Molecular FormulaC15H20O8S
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC Namediethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)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+/m1/s1
InChIKeyCNLOWGMSIACIFE-OLZOCXBDSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate (CID 10316463) is diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate is CCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is CNLOWGMSIACIFE-OLZOCXBDSA-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+/m1/s1.
What are the key properties of diethyl (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
diethyl (2R,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 (2R,3S)-2-hydroxy-3-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 10316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).