methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate

C9H16O7S — CID 89425681

IUPACmethyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C9H16O7S/c1-9(2)15-6(5-14-17(4,11)12)7(16-9)8(10)13-3/h6-7H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyQFHJFNYVTFBHPS-RQJHMYQMSA-N
MW268.29 g/mol
LogP-0.34
Rot. Bonds4

About methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate (PubChem CID 89425681) has the molecular formula C9H16O7S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
PubChem CID89425681
Molecular FormulaC9H16O7S
Molecular Weight268.29 g/mol
Exact Mass268.06
IUPAC Namemethyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C9H16O7S/c1-9(2)15-6(5-14-17(4,11)12)7(16-9)8(10)13-3/h6-7H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyQFHJFNYVTFBHPS-RQJHMYQMSA-N
XLogP-0.34
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.34
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 methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate (CID 89425681) is methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@@H]1COS(C)(=O)=O.
What is the InChIKey of methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is QFHJFNYVTFBHPS-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16O7S/c1-9(2)15-6(5-14-17(4,11)12)7(16-9)8(10)13-3/h6-7H,5H2,1-4H3/t6-,7+/m1/s1.
What are the key properties of methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 268.29 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 89425681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).