dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate

C14H16O8S — CID 102505797

IUPACdimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(CS(=O)(=O)c2ccccc2)O[C@H]1C(=O)OC
InChIInChI=1S/C14H16O8S/c1-19-13(15)11-12(14(16)20-2)22-10(21-11)8-23(17,18)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyNDSDYSMZYJXIAJ-VXGBXAGGSA-N
MW344.34 g/mol
LogP-0.08
Rot. Bonds5

About dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 102505797) has the molecular formula C14H16O8S and a molecular weight of 344.34 g/mol. Its IUPAC name is dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID102505797
Molecular FormulaC14H16O8S
Molecular Weight344.34 g/mol
Exact Mass344.06
IUPAC Namedimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(CS(=O)(=O)c2ccccc2)O[C@H]1C(=O)OC
InChIInChI=1S/C14H16O8S/c1-19-13(15)11-12(14(16)20-2)22-10(21-11)8-23(17,18)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyNDSDYSMZYJXIAJ-VXGBXAGGSA-N
XLogP-0.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate (CID 102505797) is dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate is COC(=O)[C@@H]1OC(CS(=O)(=O)c2ccccc2)O[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is NDSDYSMZYJXIAJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16O8S/c1-19-13(15)11-12(14(16)20-2)22-10(21-11)8-23(17,18)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 344.34 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 102505797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).