(E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid

C10H11NO4S — CID 88606482

IUPAC(E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid
SMILESC/C(C(N)=O)=C(/c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H11NO4S/c1-7(10(11)12)9(16(13,14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)(H,13,14,15)/b9-7+
InChIKeyYMRVKNAOHVKKRV-VQHVLOKHSA-N
MW241.27 g/mol
LogP0.79
Rot. Bonds3

About (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid

(E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid (PubChem CID 88606482) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid
PubChem CID88606482
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid
SMILESC/C(C(N)=O)=C(/c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H11NO4S/c1-7(10(11)12)9(16(13,14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)(H,13,14,15)/b9-7+
InChIKeyYMRVKNAOHVKKRV-VQHVLOKHSA-N
XLogP0.79
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.79
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

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CID 71247026
1,2,2-triphenylethenesulfonic acid
CID 141358047
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CID 66881626
3-amino-3-oxo-2-phenylprop-1-ene-1-sulfonic acid
CID 141302392
1,2-diphenylethene-1,2-diamine;sulfuric acid
CID 70255418
5-(dimethylamino)-2-methyl-3-phenylpent-2-enamide
CID 139767092
1-phenylethanone;sulfurochloridic acid
CID 23037547
benzoic acid;methanamine
CID 158244769
lithium 1-phenylethanone
CID 22269591
acetyl chloride;benzamide
CID 160666659
2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid
CID 173202167
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid?
The IUPAC name of (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid (CID 88606482) is (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid is C/C(C(N)=O)=C(/c1ccccc1)S(=O)(=O)O.
What is the InChIKey of (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid?
The InChIKey is YMRVKNAOHVKKRV-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-7(10(11)12)9(16(13,14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)(H,13,14,15)/b9-7+.
What are the key properties of (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid?
(E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-methyl-3-oxo-1-phenylprop-1-ene-1-sulfonic acid is sourced from PubChem (CID 88606482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).