3,3-dioxidooxathiazolidin-3-ium

C2H4NO3S- — CID 122469846

IUPAC3,3-dioxidooxathiazolidin-3-ium
SMILES[O-][N+]1([O-])CCOS1
InChIInChI=1S/C2H4NO3S/c4-3(5)1-2-6-7-3/h1-2H2/q-1
InChIKeyZFYKXTNJPOAVPU-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.39
Rot. Bonds

About 3,3-dioxidooxathiazolidin-3-ium

3,3-dioxidooxathiazolidin-3-ium (PubChem CID 122469846) has the molecular formula C2H4NO3S- and a molecular weight of 122.12 g/mol. Its IUPAC name is 3,3-dioxidooxathiazolidin-3-ium.

Molecular Properties

Compound Name3,3-dioxidooxathiazolidin-3-ium
PubChem CID122469846
Molecular FormulaC2H4NO3S-
Molecular Weight122.12 g/mol
Exact Mass121.99
IUPAC Name3,3-dioxidooxathiazolidin-3-ium
SMILES[O-][N+]1([O-])CCOS1
InChIInChI=1S/C2H4NO3S/c4-3(5)1-2-6-7-3/h1-2H2/q-1
InChIKeyZFYKXTNJPOAVPU-UHFFFAOYSA-N
XLogP0.39
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxidooxathiazolidin-3-ium?
The IUPAC name of 3,3-dioxidooxathiazolidin-3-ium (CID 122469846) is 3,3-dioxidooxathiazolidin-3-ium.
What is the SMILES notation for 3,3-dioxidooxathiazolidin-3-ium?
The canonical SMILES for 3,3-dioxidooxathiazolidin-3-ium is [O-][N+]1([O-])CCOS1.
What is the InChIKey of 3,3-dioxidooxathiazolidin-3-ium?
The InChIKey is ZFYKXTNJPOAVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4NO3S/c4-3(5)1-2-6-7-3/h1-2H2/q-1.
What are the key properties of 3,3-dioxidooxathiazolidin-3-ium?
3,3-dioxidooxathiazolidin-3-ium has a molecular weight of 122.12 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxidooxathiazolidin-3-ium is sourced from PubChem (CID 122469846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).