2,3,4-trioxo-4-(sulfoamino)butanoic acid

C4H3NO8S — CID 154703002

IUPAC2,3,4-trioxo-4-(sulfoamino)butanoic acid
SMILESO=C(O)C(=O)C(=O)C(=O)NS(=O)(=O)O
InChIInChI=1S/C4H3NO8S/c6-1(2(7)4(9)10)3(8)5-14(11,12)13/h(H,5,8)(H,9,10)(H,11,12,13)
InChIKeyNLQNACFBNFGXHX-UHFFFAOYSA-N
MW225.13 g/mol
LogP-2.87
Rot. Bonds4

About 2,3,4-trioxo-4-(sulfoamino)butanoic acid

2,3,4-trioxo-4-(sulfoamino)butanoic acid (PubChem CID 154703002) has the molecular formula C4H3NO8S and a molecular weight of 225.13 g/mol. Its IUPAC name is 2,3,4-trioxo-4-(sulfoamino)butanoic acid.

Molecular Properties

Compound Name2,3,4-trioxo-4-(sulfoamino)butanoic acid
PubChem CID154703002
Molecular FormulaC4H3NO8S
Molecular Weight225.13 g/mol
Exact Mass224.96
IUPAC Name2,3,4-trioxo-4-(sulfoamino)butanoic acid
SMILESO=C(O)C(=O)C(=O)C(=O)NS(=O)(=O)O
InChIInChI=1S/C4H3NO8S/c6-1(2(7)4(9)10)3(8)5-14(11,12)13/h(H,5,8)(H,9,10)(H,11,12,13)
InChIKeyNLQNACFBNFGXHX-UHFFFAOYSA-N
XLogP-2.87
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 5-2.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbonofluoridoylsulfamic acid
CID 176893814
carbonic acid;oxalic acid;sulfuric acid
CID 159893753
(2-sulfanylacetyl)sulfamic acid
CID 164896299
cobalt;2-oxopropanedioic acid
CID 174542323
strontium;hydride;oxalic acid;sulfuric acid
CID 173409846
1,2,2-trifluoroethenylsulfamic acid
CID 147457738
sodium;hydride;(2,2,2-trifluoroacetyl)sulfamic acid
CID 173392621
CID 117062093
CID 117062093
2-oxo-2-sulfoacetic acid
CID 151023764
beryllium;hydride;2-oxopropanedioic acid
CID 174837448
magnesium;hydride;2-oxopropanedioic acid
CID 174763054
dilithium;carbonic acid;hydride;sulfuric acid
CID 173345515

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trioxo-4-(sulfoamino)butanoic acid?
The IUPAC name of 2,3,4-trioxo-4-(sulfoamino)butanoic acid (CID 154703002) is 2,3,4-trioxo-4-(sulfoamino)butanoic acid.
What is the SMILES notation for 2,3,4-trioxo-4-(sulfoamino)butanoic acid?
The canonical SMILES for 2,3,4-trioxo-4-(sulfoamino)butanoic acid is O=C(O)C(=O)C(=O)C(=O)NS(=O)(=O)O.
What is the InChIKey of 2,3,4-trioxo-4-(sulfoamino)butanoic acid?
The InChIKey is NLQNACFBNFGXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO8S/c6-1(2(7)4(9)10)3(8)5-14(11,12)13/h(H,5,8)(H,9,10)(H,11,12,13).
What are the key properties of 2,3,4-trioxo-4-(sulfoamino)butanoic acid?
2,3,4-trioxo-4-(sulfoamino)butanoic acid has a molecular weight of 225.13 g/mol, XLogP of -2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trioxo-4-(sulfoamino)butanoic acid is sourced from PubChem (CID 154703002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).