2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid

C9H9NO4S — CID 22352878

IUPAC2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid
SMILESC=C(C(N)=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H9NO4S/c1-6(9(10)11)7-4-2-3-5-8(7)15(12,13)14/h2-5H,1H2,(H2,10,11)(H,12,13,14)
InChIKeyVTKVHQCFOVHOHN-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.43
Rot. Bonds3

About 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid

2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid (PubChem CID 22352878) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid
PubChem CID22352878
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid
SMILESC=C(C(N)=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H9NO4S/c1-6(9(10)11)7-4-2-3-5-8(7)15(12,13)14/h2-5H,1H2,(H2,10,11)(H,12,13,14)
InChIKeyVTKVHQCFOVHOHN-UHFFFAOYSA-N
XLogP0.43
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 ≤ 50.43
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

2-Sulfamoylbenzamide
CID 18513146
2-Phenyl-N-(phenylsulfonyl)acetamide
CID 357766
sulfophenyl acetic Amide
CID 23199431
5-Methyl-1,1-dioxo-4-phenyl-1,2-thiazol-3-one
CID 15734329
Chlorosulfonylbenzamide
CID 16792990
4-Carbamoylbenzene-1-sulfonicacid
CID 18413515
2-Carbamoylbenzenesulfonic acid
CID 18519672
2-Carbamoylbenzenesulfonylurea
CID 21998550
Methyl(sulfophenyl) pyrazolone
CID 23323185
2,3-Dicarbamoylbenzenesulfonic acid
CID 53736569
2-Hydroxy(thio) benzamide
CID 57283910
2-Methoxysulfanylbenzamide
CID 70437747

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid (CID 22352878) is 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid is C=C(C(N)=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid?
The InChIKey is VTKVHQCFOVHOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-6(9(10)11)7-4-2-3-5-8(7)15(12,13)14/h2-5H,1H2,(H2,10,11)(H,12,13,14).
What are the key properties of 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid?
2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid has a molecular weight of 227.24 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxoprop-1-en-2-yl)benzenesulfonic acid is sourced from PubChem (CID 22352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).