3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid

C9H9NO4S — CID 141302392

IUPAC3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid
SMILESNC(=O)C(=CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H9NO4S/c10-9(11)8(6-15(12,13)14)7-4-2-1-3-5-7/h1-6H,(H2,10,11)(H,12,13,14)
InChIKeyVNQQMRXILHOAMY-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.40
Rot. Bonds3

About 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid

3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid (PubChem CID 141302392) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid
PubChem CID141302392
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid
SMILESNC(=O)C(=CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H9NO4S/c10-9(11)8(6-15(12,13)14)7-4-2-1-3-5-7/h1-6H,(H2,10,11)(H,12,13,14)
InChIKeyVNQQMRXILHOAMY-UHFFFAOYSA-N
XLogP0.40
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-diphenylprop-2-enamide
CID 6016357
(E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid
CID 88606482
(2E,4E)-2-phenylhexa-2,4-dienamide
CID 173390067
1,2-diphenylethene-1,2-diamine;sulfuric acid
CID 70255418
2-phenyl-3-pyrimidin-2-ylprop-2-enamide
CID 138629332
(Z)-3-(2-methylhydrazinyl)-2-phenylprop-2-enamide
CID 153392907
(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
CID 143788197
3-ethoxy-2-phenylprop-2-enamide
CID 66596692
3-(furan-2-yl)-2-phenylprop-2-enamide
CID 1281215
(Z)-2-methylsulfonyl-1-phenylethenamine
CID 13299506
CID 131851272
CID 131851272
(E)-2-phenylbut-2-enethioamide
CID 158611292

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid?
The IUPAC name of 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid (CID 141302392) is 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid?
The canonical SMILES for 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid is NC(=O)C(=CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid?
The InChIKey is VNQQMRXILHOAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c10-9(11)8(6-15(12,13)14)7-4-2-1-3-5-7/h1-6H,(H2,10,11)(H,12,13,14).
What are the key properties of 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid?
3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid has a molecular weight of 227.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid is sourced from PubChem (CID 141302392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).