sodium 4-hydroxy-4-oxo-2-sulfobutanoate

C4H5NaO7S — CID 23688068

IUPACsodium 4-hydroxy-4-oxo-2-sulfobutanoate
SMILESO=C(O)CC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H6O7S.Na/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-M
MW220.13 g/mol
LogP-5.53
Rot. Bonds4

About sodium 4-hydroxy-4-oxo-2-sulfobutanoate

sodium 4-hydroxy-4-oxo-2-sulfobutanoate (PubChem CID 23688068) has the molecular formula C4H5NaO7S and a molecular weight of 220.13 g/mol. Its IUPAC name is sodium 4-hydroxy-4-oxo-2-sulfobutanoate.

Molecular Properties

Compound Namesodium 4-hydroxy-4-oxo-2-sulfobutanoate
PubChem CID23688068
Molecular FormulaC4H5NaO7S
Molecular Weight220.13 g/mol
Exact Mass219.97
IUPAC Namesodium 4-hydroxy-4-oxo-2-sulfobutanoate
SMILESO=C(O)CC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H6O7S.Na/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-M
XLogP-5.53
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 5-5.53
H-Bond Donors ≤ 52
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 sodium 4-hydroxy-4-oxo-2-sulfobutanoate?
The IUPAC name of sodium 4-hydroxy-4-oxo-2-sulfobutanoate (CID 23688068) is sodium 4-hydroxy-4-oxo-2-sulfobutanoate.
What is the SMILES notation for sodium 4-hydroxy-4-oxo-2-sulfobutanoate?
The canonical SMILES for sodium 4-hydroxy-4-oxo-2-sulfobutanoate is O=C(O)CC(C(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-hydroxy-4-oxo-2-sulfobutanoate?
The InChIKey is WQQPDTLGLVLNOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O7S.Na/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-4-oxo-2-sulfobutanoate?
sodium 4-hydroxy-4-oxo-2-sulfobutanoate has a molecular weight of 220.13 g/mol, XLogP of -5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-4-oxo-2-sulfobutanoate is sourced from PubChem (CID 23688068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).