(2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite

C3H2O9S2-2 — CID 146231573

IUPAC(2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite
SMILESO=C1OC(OS(=O)[O-])C(OS(=O)[O-])O1
InChIInChI=1S/C3H4O9S2/c4-3-9-1(11-13(5)6)2(10-3)12-14(7)8/h1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyDFEZYVNWDOGVIB-UHFFFAOYSA-L
MW246.17 g/mol
LogP-1.57
Rot. Bonds4

About (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite

(2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite (PubChem CID 146231573) has the molecular formula C3H2O9S2-2 and a molecular weight of 246.17 g/mol. Its IUPAC name is (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite.

Molecular Properties

Compound Name(2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite
PubChem CID146231573
Molecular FormulaC3H2O9S2-2
Molecular Weight246.17 g/mol
Exact Mass245.92
IUPAC Name(2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite
SMILESO=C1OC(OS(=O)[O-])C(OS(=O)[O-])O1
InChIInChI=1S/C3H4O9S2/c4-3-9-1(11-13(5)6)2(10-3)12-14(7)8/h1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyDFEZYVNWDOGVIB-UHFFFAOYSA-L
XLogP-1.57
TPSA134.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite?
The IUPAC name of (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite (CID 146231573) is (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite.
What is the SMILES notation for (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite?
The canonical SMILES for (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite is O=C1OC(OS(=O)[O-])C(OS(=O)[O-])O1.
What is the InChIKey of (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite?
The InChIKey is DFEZYVNWDOGVIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H4O9S2/c4-3-9-1(11-13(5)6)2(10-3)12-14(7)8/h1-2H,(H,5,6)(H,7,8)/p-2.
What are the key properties of (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite?
(2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite has a molecular weight of 246.17 g/mol, XLogP of -1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-5-sulfinatooxy-1,3-dioxolan-4-yl) sulfite is sourced from PubChem (CID 146231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).