2-sulfonatopropanoate

C3H4O5S-2 — CID 20696294

IUPAC2-sulfonatopropanoate
SMILESCC(C(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2
InChIKeyWBGKAOURNYRYBT-UHFFFAOYSA-L
MW152.13 g/mol
LogP-2.33
Rot. Bonds2

About 2-sulfonatopropanoate

2-sulfonatopropanoate (PubChem CID 20696294) has the molecular formula C3H4O5S-2 and a molecular weight of 152.13 g/mol. Its IUPAC name is 2-sulfonatopropanoate.

Molecular Properties

Compound Name2-sulfonatopropanoate
PubChem CID20696294
Molecular FormulaC3H4O5S-2
Molecular Weight152.13 g/mol
Exact Mass151.98
IUPAC Name2-sulfonatopropanoate
SMILESCC(C(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2
InChIKeyWBGKAOURNYRYBT-UHFFFAOYSA-L
XLogP-2.33
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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 2-sulfonatopropanoate?
The IUPAC name of 2-sulfonatopropanoate (CID 20696294) is 2-sulfonatopropanoate.
What is the SMILES notation for 2-sulfonatopropanoate?
The canonical SMILES for 2-sulfonatopropanoate is CC(C(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of 2-sulfonatopropanoate?
The InChIKey is WBGKAOURNYRYBT-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2.
What are the key properties of 2-sulfonatopropanoate?
2-sulfonatopropanoate has a molecular weight of 152.13 g/mol, XLogP of -2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonatopropanoate is sourced from PubChem (CID 20696294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).