3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid

C6H9NO4S — CID 87500396

IUPAC3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid
SMILESC=CCNC(=O)C(=C)S(=O)(=O)O
InChIInChI=1S/C6H9NO4S/c1-3-4-7-6(8)5(2)12(9,10)11/h3H,1-2,4H2,(H,7,8)(H,9,10,11)
InChIKeyHBJIFNNJXDWDBL-UHFFFAOYSA-N
MW191.21 g/mol
LogP-0.31
Rot. Bonds4

About 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid

3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid (PubChem CID 87500396) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid
PubChem CID87500396
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid
SMILESC=CCNC(=O)C(=C)S(=O)(=O)O
InChIInChI=1S/C6H9NO4S/c1-3-4-7-6(8)5(2)12(9,10)11/h3H,1-2,4H2,(H,7,8)(H,9,10,11)
InChIKeyHBJIFNNJXDWDBL-UHFFFAOYSA-N
XLogP-0.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,7-dimethylidene-N,N'-bis(prop-2-enyl)oct-4-enediamide
CID 175865307
2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate
CID 87188026
(Z)-2-hydroxy-N-prop-2-enylbut-2-enamide
CID 87714172
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852
carbamothioic S-acid;molybdenum;prop-2-enylcarbamothioic S-acid;sulfuric acid
CID 88616924
2-[bis(prop-2-enyl)amino]-N-prop-2-enylprop-2-enamide
CID 87504024
N-(5-hydroxypentyl)-N'-prop-2-enyloxamide
CID 108525776
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
molybdenum;prop-2-enylcarbamodithioic acid;sulfuric acid
CID 88616923
N-(3-formamidopropyl)-N'-prop-2-enyloxamide
CID 108526430
prop-2-enylcarbamic acid;hydrate
CID 173458484
N-(3-hydroxypropyl)-N'-prop-2-enyloxamide
CID 3099196

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid?
The IUPAC name of 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid (CID 87500396) is 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid is C=CCNC(=O)C(=C)S(=O)(=O)O.
What is the InChIKey of 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid?
The InChIKey is HBJIFNNJXDWDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S/c1-3-4-7-6(8)5(2)12(9,10)11/h3H,1-2,4H2,(H,7,8)(H,9,10,11).
What are the key properties of 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid?
3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid has a molecular weight of 191.21 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid is sourced from PubChem (CID 87500396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).