disodium;3-sulfinatobutanoate

C4H6Na2O4S — CID 12578932

IUPACdisodium;3-sulfinatobutanoate
SMILESCC(CC(=O)[O-])S(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H8O4S.2Na/c1-3(9(7)8)2-4(5)6;;/h3H,2H2,1H3,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyGEWKKXFRIIVXQU-UHFFFAOYSA-L
MW196.13 g/mol
LogP-7.60
Rot. Bonds3

About disodium;3-sulfinatobutanoate

disodium;3-sulfinatobutanoate (PubChem CID 12578932) has the molecular formula C4H6Na2O4S and a molecular weight of 196.13 g/mol. Its IUPAC name is disodium;3-sulfinatobutanoate.

Molecular Properties

Compound Namedisodium;3-sulfinatobutanoate
PubChem CID12578932
Molecular FormulaC4H6Na2O4S
Molecular Weight196.13 g/mol
Exact Mass195.98
IUPAC Namedisodium;3-sulfinatobutanoate
SMILESCC(CC(=O)[O-])S(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H8O4S.2Na/c1-3(9(7)8)2-4(5)6;;/h3H,2H2,1H3,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKeyGEWKKXFRIIVXQU-UHFFFAOYSA-L
XLogP-7.60
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-7.60
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 disodium;3-sulfinatobutanoate?
The IUPAC name of disodium;3-sulfinatobutanoate (CID 12578932) is disodium;3-sulfinatobutanoate.
What is the SMILES notation for disodium;3-sulfinatobutanoate?
The canonical SMILES for disodium;3-sulfinatobutanoate is CC(CC(=O)[O-])S(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-sulfinatobutanoate?
The InChIKey is GEWKKXFRIIVXQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H8O4S.2Na/c1-3(9(7)8)2-4(5)6;;/h3H,2H2,1H3,(H,5,6)(H,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;3-sulfinatobutanoate?
disodium;3-sulfinatobutanoate has a molecular weight of 196.13 g/mol, XLogP of -7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-sulfinatobutanoate is sourced from PubChem (CID 12578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).