disodium;2-sulfonatopropanoate

C3H4Na2O5S — CID 20754350

IUPACdisodium;2-sulfonatopropanoate
SMILESCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C3H6O5S.2Na/c1-2(3(4)5)9(6,7)8;;/h2H,1H3,(H,4,5)(H,6,7,8);;/q;2*+1/p-2
InChIKeySSNCUYFLEAFWLT-UHFFFAOYSA-L
MW198.11 g/mol
LogP-8.32
Rot. Bonds2

About disodium;2-sulfonatopropanoate

disodium;2-sulfonatopropanoate (PubChem CID 20754350) has the molecular formula C3H4Na2O5S and a molecular weight of 198.11 g/mol. Its IUPAC name is disodium;2-sulfonatopropanoate.

Molecular Properties

Compound Namedisodium;2-sulfonatopropanoate
PubChem CID20754350
Molecular FormulaC3H4Na2O5S
Molecular Weight198.11 g/mol
Exact Mass197.96
IUPAC Namedisodium;2-sulfonatopropanoate
SMILESCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C3H6O5S.2Na/c1-2(3(4)5)9(6,7)8;;/h2H,1H3,(H,4,5)(H,6,7,8);;/q;2*+1/p-2
InChIKeySSNCUYFLEAFWLT-UHFFFAOYSA-L
XLogP-8.32
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 5-8.32
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 disodium;2-sulfonatopropanoate?
The IUPAC name of disodium;2-sulfonatopropanoate (CID 20754350) is disodium;2-sulfonatopropanoate.
What is the SMILES notation for disodium;2-sulfonatopropanoate?
The canonical SMILES for disodium;2-sulfonatopropanoate is CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-sulfonatopropanoate?
The InChIKey is SSNCUYFLEAFWLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O5S.2Na/c1-2(3(4)5)9(6,7)8;;/h2H,1H3,(H,4,5)(H,6,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfonatopropanoate?
disodium;2-sulfonatopropanoate has a molecular weight of 198.11 g/mol, XLogP of -8.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfonatopropanoate is sourced from PubChem (CID 20754350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).