2-oxoethane-1,1-disulfinate

C2H2O5S2-2 — CID 175102813

IUPAC2-oxoethane-1,1-disulfinate
SMILESO=CC(S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C2H4O5S2/c3-1-2(8(4)5)9(6)7/h1-2H,(H,4,5)(H,6,7)/p-2
InChIKeySNUAIQIVVOBTNL-UHFFFAOYSA-L
MW170.17 g/mol
LogP-1.73
Rot. Bonds3

About 2-oxoethane-1,1-disulfinate

2-oxoethane-1,1-disulfinate (PubChem CID 175102813) has the molecular formula C2H2O5S2-2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-oxoethane-1,1-disulfinate.

Molecular Properties

Compound Name2-oxoethane-1,1-disulfinate
PubChem CID175102813
Molecular FormulaC2H2O5S2-2
Molecular Weight170.17 g/mol
Exact Mass169.94
IUPAC Name2-oxoethane-1,1-disulfinate
SMILESO=CC(S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C2H4O5S2/c3-1-2(8(4)5)9(6)7/h1-2H,(H,4,5)(H,6,7)/p-2
InChIKeySNUAIQIVVOBTNL-UHFFFAOYSA-L
XLogP-1.73
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethane-1,1-disulfinate?
The IUPAC name of 2-oxoethane-1,1-disulfinate (CID 175102813) is 2-oxoethane-1,1-disulfinate.
What is the SMILES notation for 2-oxoethane-1,1-disulfinate?
The canonical SMILES for 2-oxoethane-1,1-disulfinate is O=CC(S(=O)[O-])S(=O)[O-].
What is the InChIKey of 2-oxoethane-1,1-disulfinate?
The InChIKey is SNUAIQIVVOBTNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H4O5S2/c3-1-2(8(4)5)9(6)7/h1-2H,(H,4,5)(H,6,7)/p-2.
What are the key properties of 2-oxoethane-1,1-disulfinate?
2-oxoethane-1,1-disulfinate has a molecular weight of 170.17 g/mol, XLogP of -1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethane-1,1-disulfinate is sourced from PubChem (CID 175102813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).