3-sulfinatopropanoate

C3H4O4S-2 — CID 74982266

IUPAC3-sulfinatopropanoate
SMILESO=C([O-])CCS(=O)[O-]
InChIInChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2
InChIKeyGBHSTQUVJWQJOK-UHFFFAOYSA-L
MW136.13 g/mol
LogP-1.99
Rot. Bonds3

About 3-sulfinatopropanoate

3-sulfinatopropanoate (PubChem CID 74982266) has the molecular formula C3H4O4S-2 and a molecular weight of 136.13 g/mol. Its IUPAC name is 3-sulfinatopropanoate.

Molecular Properties

Compound Name3-sulfinatopropanoate
PubChem CID74982266
Molecular FormulaC3H4O4S-2
Molecular Weight136.13 g/mol
Exact Mass135.98
IUPAC Name3-sulfinatopropanoate
SMILESO=C([O-])CCS(=O)[O-]
InChIInChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2
InChIKeyGBHSTQUVJWQJOK-UHFFFAOYSA-L
XLogP-1.99
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-sulfinatopropanoate?
The IUPAC name of 3-sulfinatopropanoate (CID 74982266) is 3-sulfinatopropanoate.
What is the SMILES notation for 3-sulfinatopropanoate?
The canonical SMILES for 3-sulfinatopropanoate is O=C([O-])CCS(=O)[O-].
What is the InChIKey of 3-sulfinatopropanoate?
The InChIKey is GBHSTQUVJWQJOK-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2.
What are the key properties of 3-sulfinatopropanoate?
3-sulfinatopropanoate has a molecular weight of 136.13 g/mol, XLogP of -1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfinatopropanoate is sourced from PubChem (CID 74982266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).