dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate

C15H20O7S — CID 171755866

IUPACdimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCC[C@H](C(=O)OC)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H20O7S/c1-5-12(14(16)20-3)13(15(17)21-4)22-23(18,19)11-8-6-10(2)7-9-11/h6-9,12-13H,5H2,1-4H3/t12-,13+/m0/s1
InChIKeyJKNRXMAZSQMZKP-QWHCGFSZSA-N
MW344.39 g/mol
LogP1.44
Rot. Bonds7

About dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate

dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 171755866) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID171755866
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Namedimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCC[C@H](C(=O)OC)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H20O7S/c1-5-12(14(16)20-3)13(15(17)21-4)22-23(18,19)11-8-6-10(2)7-9-11/h6-9,12-13H,5H2,1-4H3/t12-,13+/m0/s1
InChIKeyJKNRXMAZSQMZKP-QWHCGFSZSA-N
XLogP1.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.44
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

methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755856
dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
CID 71512434
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
CID 139815316
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate (CID 171755866) is dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate is CC[C@H](C(=O)OC)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is JKNRXMAZSQMZKP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20O7S/c1-5-12(14(16)20-3)13(15(17)21-4)22-23(18,19)11-8-6-10(2)7-9-11/h6-9,12-13H,5H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate has a molecular weight of 344.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 171755866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).