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

C14H18O7S — CID 171755851

IUPACdimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCC[C@H](C(=O)OC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O7S/c1-4-11(13(15)19-2)12(14(16)20-3)21-22(17,18)10-8-6-5-7-9-10/h5-9,11-12H,4H2,1-3H3/t11-,12+/m0/s1
InChIKeyBRAMIYIAJUPZNT-NWDGAFQWSA-N
MW330.36 g/mol
LogP1.13
Rot. Bonds7

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

dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (PubChem CID 171755851) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
PubChem CID171755851
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Namedimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate
SMILESCC[C@H](C(=O)OC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O7S/c1-4-11(13(15)19-2)12(14(16)20-3)21-22(17,18)10-8-6-5-7-9-10/h5-9,11-12H,4H2,1-3H3/t11-,12+/m0/s1
InChIKeyBRAMIYIAJUPZNT-NWDGAFQWSA-N
XLogP1.13
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate (CID 171755851) is dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate is CC[C@H](C(=O)OC)[C@@H](OS(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
The InChIKey is BRAMIYIAJUPZNT-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18O7S/c1-4-11(13(15)19-2)12(14(16)20-3)21-22(17,18)10-8-6-5-7-9-10/h5-9,11-12H,4H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate?
dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate has a molecular weight of 330.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-(benzenesulfonyloxy)-3-ethylbutanedioate is sourced from PubChem (CID 171755851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).