1-aminoethenyl ethenesulfonate

C4H7NO3S — CID 174374088

IUPAC1-aminoethenyl ethenesulfonate
SMILESC=CS(=O)(=O)OC(=C)N
InChIInChI=1S/C4H7NO3S/c1-3-9(6,7)8-4(2)5/h3H,1-2,5H2
InChIKeyZALARHUBHLROHG-UHFFFAOYSA-N
MW149.17 g/mol
LogP-0.09
Rot. Bonds3

About 1-aminoethenyl ethenesulfonate

1-aminoethenyl ethenesulfonate (PubChem CID 174374088) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 1-aminoethenyl ethenesulfonate.

Molecular Properties

Compound Name1-aminoethenyl ethenesulfonate
PubChem CID174374088
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name1-aminoethenyl ethenesulfonate
SMILESC=CS(=O)(=O)OC(=C)N
InChIInChI=1S/C4H7NO3S/c1-3-9(6,7)8-4(2)5/h3H,1-2,5H2
InChIKeyZALARHUBHLROHG-UHFFFAOYSA-N
XLogP-0.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-aminoethenyl ethenesulfonate 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

ethenylsulfonyl 2-methylprop-2-enoate
CID 87143223
azane;ethenylsulfonyl 2-methylprop-2-enoate
CID 88524432
ethenylsulfonyl propanoate
CID 174963868
O-ethenylsulfonyl butanethioate
CID 89312425
1-ethenylsulfonyloxyethyl ethenesulfonate
CID 175406937
ethenesulfonamide
CID 520075
5-ethenylsulfonyloxyhex-3-yn-2-yl ethenesulfonate
CID 87857105
fluoromethyl ethenesulfonate
CID 90383884
4-ethenylsulfonyloxybut-2-enyl ethenesulfonate
CID 123832302
bis(ethenylsulfonyl)methanol
CID 87959265
prop-2-enamide;ruthenium
CID 90254548
ethenylsulfonyl sulfite
CID 118684485

Frequently Asked Questions

What is the IUPAC name of 1-aminoethenyl ethenesulfonate?
The IUPAC name of 1-aminoethenyl ethenesulfonate (CID 174374088) is 1-aminoethenyl ethenesulfonate.
What is the SMILES notation for 1-aminoethenyl ethenesulfonate?
The canonical SMILES for 1-aminoethenyl ethenesulfonate is C=CS(=O)(=O)OC(=C)N.
What is the InChIKey of 1-aminoethenyl ethenesulfonate?
The InChIKey is ZALARHUBHLROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c1-3-9(6,7)8-4(2)5/h3H,1-2,5H2.
What are the key properties of 1-aminoethenyl ethenesulfonate?
1-aminoethenyl ethenesulfonate has a molecular weight of 149.17 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethenyl ethenesulfonate is sourced from PubChem (CID 174374088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).