azanium 4-hydroxy-4-oxo-2-sulfobutanoate

C4H9NO7S — CID 71432183

IUPACazanium 4-hydroxy-4-oxo-2-sulfobutanoate
SMILESO=C(O)CC(C(=O)[O-])S(=O)(=O)O.[NH4+]
InChIInChI=1S/C4H6O7S.H3N/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H3
InChIKeyNHNBRUZMOBULPD-UHFFFAOYSA-N
MW215.18 g/mol
LogP-2.16
Rot. Bonds4

About azanium 4-hydroxy-4-oxo-2-sulfobutanoate

azanium 4-hydroxy-4-oxo-2-sulfobutanoate (PubChem CID 71432183) has the molecular formula C4H9NO7S and a molecular weight of 215.18 g/mol. Its IUPAC name is azanium 4-hydroxy-4-oxo-2-sulfobutanoate.

Molecular Properties

Compound Nameazanium 4-hydroxy-4-oxo-2-sulfobutanoate
PubChem CID71432183
Molecular FormulaC4H9NO7S
Molecular Weight215.18 g/mol
Exact Mass215.01
IUPAC Nameazanium 4-hydroxy-4-oxo-2-sulfobutanoate
SMILESO=C(O)CC(C(=O)[O-])S(=O)(=O)O.[NH4+]
InChIInChI=1S/C4H6O7S.H3N/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H3
InChIKeyNHNBRUZMOBULPD-UHFFFAOYSA-N
XLogP-2.16
TPSA168.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
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 azanium 4-hydroxy-4-oxo-2-sulfobutanoate?
The IUPAC name of azanium 4-hydroxy-4-oxo-2-sulfobutanoate (CID 71432183) is azanium 4-hydroxy-4-oxo-2-sulfobutanoate.
What is the SMILES notation for azanium 4-hydroxy-4-oxo-2-sulfobutanoate?
The canonical SMILES for azanium 4-hydroxy-4-oxo-2-sulfobutanoate is O=C(O)CC(C(=O)[O-])S(=O)(=O)O.[NH4+].
What is the InChIKey of azanium 4-hydroxy-4-oxo-2-sulfobutanoate?
The InChIKey is NHNBRUZMOBULPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O7S.H3N/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H3.
What are the key properties of azanium 4-hydroxy-4-oxo-2-sulfobutanoate?
azanium 4-hydroxy-4-oxo-2-sulfobutanoate has a molecular weight of 215.18 g/mol, XLogP of -2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-hydroxy-4-oxo-2-sulfobutanoate is sourced from PubChem (CID 71432183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).