acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate

C9H15O5S+ — CID 58779994

IUPACacetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCC(=O)OCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C9H15O5S/c1-8(10)13-7-14-9(11)6-15-4-2-12-3-5-15/h2-7H2,1H3/q+1
InChIKeyXTOUBJBZOZCRHQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP-0.30
Rot. Bonds4

About acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate

acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate (PubChem CID 58779994) has the molecular formula C9H15O5S+ and a molecular weight of 235.28 g/mol. Its IUPAC name is acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
PubChem CID58779994
Molecular FormulaC9H15O5S+
Molecular Weight235.28 g/mol
Exact Mass235.06
IUPAC Nameacetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCC(=O)OCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C9H15O5S/c1-8(10)13-7-14-9(11)6-15-4-2-12-3-5-15/h2-7H2,1H3/q+1
InChIKeyXTOUBJBZOZCRHQ-UHFFFAOYSA-N
XLogP-0.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The IUPAC name of acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate (CID 58779994) is acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate.
What is the SMILES notation for acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The canonical SMILES for acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate is CC(=O)OCOC(=O)C[S+]1CCOCC1.
What is the InChIKey of acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The InChIKey is XTOUBJBZOZCRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O5S/c1-8(10)13-7-14-9(11)6-15-4-2-12-3-5-15/h2-7H2,1H3/q+1.
What are the key properties of acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate has a molecular weight of 235.28 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(1,4-oxathian-4-ium-4-yl)acetate is sourced from PubChem (CID 58779994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).