(Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid

C5H9NO5S — CID 88606518

IUPAC(Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid
SMILESCC/C(=C(/O)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C5H9NO5S/c1-2-3(12(9,10)11)4(7)5(6)8/h7H,2H2,1H3,(H2,6,8)(H,9,10,11)/b4-3-
InChIKeyPCAIYWKMMPPDBR-ARJAWSKDSA-N
MW195.20 g/mol
LogP-0.46
Rot. Bonds3

About (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid

(Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid (PubChem CID 88606518) has the molecular formula C5H9NO5S and a molecular weight of 195.20 g/mol. Its IUPAC name is (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid.

Molecular Properties

Compound Name(Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid
PubChem CID88606518
Molecular FormulaC5H9NO5S
Molecular Weight195.20 g/mol
Exact Mass195.02
IUPAC Name(Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid
SMILESCC/C(=C(/O)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C5H9NO5S/c1-2-3(12(9,10)11)4(7)5(6)8/h7H,2H2,1H3,(H2,6,8)(H,9,10,11)/b4-3-
InChIKeyPCAIYWKMMPPDBR-ARJAWSKDSA-N
XLogP-0.46
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid?
The IUPAC name of (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid (CID 88606518) is (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid.
What is the SMILES notation for (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid?
The canonical SMILES for (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid is CC/C(=C(/O)C(N)=O)S(=O)(=O)O.
What is the InChIKey of (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid?
The InChIKey is PCAIYWKMMPPDBR-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H9NO5S/c1-2-3(12(9,10)11)4(7)5(6)8/h7H,2H2,1H3,(H2,6,8)(H,9,10,11)/b4-3-.
What are the key properties of (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid?
(Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid has a molecular weight of 195.20 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-amino-2-hydroxy-1-oxopent-2-ene-3-sulfonic acid is sourced from PubChem (CID 88606518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).