(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid

C7H12O6S — CID 118169167

IUPAC(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1CC[C@@H](C(=O)O)O1
InChIInChI=1S/C7H12O6S/c1-14(10,11)12-4-5-2-3-6(13-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m0/s1
InChIKeyKARIYADWXPPYLP-WDSKDSINSA-N
MW224.23 g/mol
LogP-0.41
Rot. Bonds4

About (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid

(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid (PubChem CID 118169167) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid
PubChem CID118169167
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1CC[C@@H](C(=O)O)O1
InChIInChI=1S/C7H12O6S/c1-14(10,11)12-4-5-2-3-6(13-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m0/s1
InChIKeyKARIYADWXPPYLP-WDSKDSINSA-N
XLogP-0.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid (CID 118169167) is (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid is CS(=O)(=O)OC[C@@H]1CC[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid?
The InChIKey is KARIYADWXPPYLP-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12O6S/c1-14(10,11)12-4-5-2-3-6(13-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid?
(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid has a molecular weight of 224.23 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 118169167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).