3-sulfonatopropanoate

C3H4O5S-2 — CID 45479302

IUPAC3-sulfonatopropanoate
SMILESO=C([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2
InChIKeyOURSFPZPOXNNKX-UHFFFAOYSA-L
MW152.13 g/mol
LogP-2.33
Rot. Bonds3

About 3-sulfonatopropanoate

3-sulfonatopropanoate (PubChem CID 45479302) has the molecular formula C3H4O5S-2 and a molecular weight of 152.13 g/mol. Its IUPAC name is 3-sulfonatopropanoate.

Molecular Properties

Compound Name3-sulfonatopropanoate
PubChem CID45479302
Molecular FormulaC3H4O5S-2
Molecular Weight152.13 g/mol
Exact Mass151.98
IUPAC Name3-sulfonatopropanoate
SMILESO=C([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2
InChIKeyOURSFPZPOXNNKX-UHFFFAOYSA-L
XLogP-2.33
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.13
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonatopropanoate?
The IUPAC name of 3-sulfonatopropanoate (CID 45479302) is 3-sulfonatopropanoate.
What is the SMILES notation for 3-sulfonatopropanoate?
The canonical SMILES for 3-sulfonatopropanoate is O=C([O-])CCS(=O)(=O)[O-].
What is the InChIKey of 3-sulfonatopropanoate?
The InChIKey is OURSFPZPOXNNKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2.
What are the key properties of 3-sulfonatopropanoate?
3-sulfonatopropanoate has a molecular weight of 152.13 g/mol, XLogP of -2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonatopropanoate is sourced from PubChem (CID 45479302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).