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

C14H18O7S — CID 15512758

IUPACdimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H18O7S/c1-9-5-7-11(8-6-9)22(17,18)21-12(14(16)20-4)10(2)13(15)19-3/h5-8,10,12H,1-4H3/t10-,12+/m1/s1
InChIKeyIWHNYCBSQRNZMV-PWSUYJOCSA-N
MW330.36 g/mol
LogP1.05
Rot. Bonds6

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

dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 15512758) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID15512758
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Namedimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H18O7S/c1-9-5-7-11(8-6-9)22(17,18)21-12(14(16)20-4)10(2)13(15)19-3/h5-8,10,12H,1-4H3/t10-,12+/m1/s1
InChIKeyIWHNYCBSQRNZMV-PWSUYJOCSA-N
XLogP1.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.05
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

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(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
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methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
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Ethyl 2-(p-Toluenesulfonyloxy)acetate
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CID 12761561

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate (CID 15512758) is dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate is COC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](C)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is IWHNYCBSQRNZMV-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H18O7S/c1-9-5-7-11(8-6-9)22(17,18)21-12(14(16)20-4)10(2)13(15)19-3/h5-8,10,12H,1-4H3/t10-,12+/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate?
dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate has a molecular weight of 330.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-methyl-3-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 15512758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).