prop-2-enamide;2-prop-2-enylbenzenesulfonic acid

C12H15NO4S — CID 175173653

IUPACprop-2-enamide;2-prop-2-enylbenzenesulfonic acid
SMILESC=CC(N)=O.C=CCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H10O3S.C3H5NO/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;1-2-3(4)5/h2-4,6-7H,1,5H2,(H,10,11,12);2H,1H2,(H2,4,5)
InChIKeyQEFTYSNFJZSQRY-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.32
Rot. Bonds4

About prop-2-enamide;2-prop-2-enylbenzenesulfonic acid

prop-2-enamide;2-prop-2-enylbenzenesulfonic acid (PubChem CID 175173653) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is prop-2-enamide;2-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Nameprop-2-enamide;2-prop-2-enylbenzenesulfonic acid
PubChem CID175173653
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameprop-2-enamide;2-prop-2-enylbenzenesulfonic acid
SMILESC=CC(N)=O.C=CCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H10O3S.C3H5NO/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;1-2-3(4)5/h2-4,6-7H,1,5H2,(H,10,11,12);2H,1H2,(H2,4,5)
InChIKeyQEFTYSNFJZSQRY-UHFFFAOYSA-N
XLogP1.32
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.32
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'}

Analyze prop-2-enamide;2-prop-2-enylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213
hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid
CID 174439222
2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid
CID 175295342
2-prop-2-enylbenzenesulfonate;rubidium(1+)
CID 140773324
calcium;2-but-2-enylbenzenesulfonic acid;hydride
CID 174836322
2-prop-2-enylphenol;sulfuryl dichloride
CID 174775131
2-(2-prop-2-enylphenyl)phenol;sulfuric acid
CID 67728772
1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)
CID 176528703
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
formaldehyde;1-prop-2-enylnaphthalene;sulfuric acid
CID 70221186
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734

Frequently Asked Questions

What is the IUPAC name of prop-2-enamide;2-prop-2-enylbenzenesulfonic acid?
The IUPAC name of prop-2-enamide;2-prop-2-enylbenzenesulfonic acid (CID 175173653) is prop-2-enamide;2-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for prop-2-enamide;2-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for prop-2-enamide;2-prop-2-enylbenzenesulfonic acid is C=CC(N)=O.C=CCc1ccccc1S(=O)(=O)O.
What is the InChIKey of prop-2-enamide;2-prop-2-enylbenzenesulfonic acid?
The InChIKey is QEFTYSNFJZSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C3H5NO/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;1-2-3(4)5/h2-4,6-7H,1,5H2,(H,10,11,12);2H,1H2,(H2,4,5).
What are the key properties of prop-2-enamide;2-prop-2-enylbenzenesulfonic acid?
prop-2-enamide;2-prop-2-enylbenzenesulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enamide;2-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 175173653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).