3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid

C9H9NO5S — CID 54003183

IUPAC3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
SMILESO=C(NO)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H9NO5S/c11-9(10-12)8(16(13,14)15)6-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)(H,13,14,15)
InChIKeyKNARNPZGAMGKEC-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.42
Rot. Bonds3

About 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid

3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid (PubChem CID 54003183) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
PubChem CID54003183
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
SMILESO=C(NO)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H9NO5S/c11-9(10-12)8(16(13,14)15)6-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)(H,13,14,15)
InChIKeyKNARNPZGAMGKEC-UHFFFAOYSA-N
XLogP0.42
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The IUPAC name of 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid (CID 54003183) is 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid is O=C(NO)C(=Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The InChIKey is KNARNPZGAMGKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-9(10-12)8(16(13,14)15)6-7-4-2-1-3-5-7/h1-6,12H,(H,10,11)(H,13,14,15).
What are the key properties of 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid has a molecular weight of 243.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid is sourced from PubChem (CID 54003183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).