ethenesulfonic acid;trimethyl(prop-2-enyl)azanium

C8H18NO3S+ — CID 87833307

IUPACethenesulfonic acid;trimethyl(prop-2-enyl)azanium
SMILESC=CC[N+](C)(C)C.C=CS(=O)(=O)O
InChIInChI=1S/C6H14N.C2H4O3S/c1-5-6-7(2,3)4;1-2-6(3,4)5/h5H,1,6H2,2-4H3;2H,1H2,(H,3,4,5)/q+1;
InChIKeyOKCRDUIEKJVMMO-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.90
Rot. Bonds3

About ethenesulfonic acid;trimethyl(prop-2-enyl)azanium

ethenesulfonic acid;trimethyl(prop-2-enyl)azanium (PubChem CID 87833307) has the molecular formula C8H18NO3S+ and a molecular weight of 208.30 g/mol. Its IUPAC name is ethenesulfonic acid;trimethyl(prop-2-enyl)azanium.

Molecular Properties

Compound Nameethenesulfonic acid;trimethyl(prop-2-enyl)azanium
PubChem CID87833307
Molecular FormulaC8H18NO3S+
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Nameethenesulfonic acid;trimethyl(prop-2-enyl)azanium
SMILESC=CC[N+](C)(C)C.C=CS(=O)(=O)O
InChIInChI=1S/C6H14N.C2H4O3S/c1-5-6-7(2,3)4;1-2-6(3,4)5/h5H,1,6H2,2-4H3;2H,1H2,(H,3,4,5)/q+1;
InChIKeyOKCRDUIEKJVMMO-UHFFFAOYSA-N
XLogP0.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethenesulfonic acid;trimethyl(prop-2-enyl)azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethenesulfonic acid;trimethyl(prop-2-enyl)azanium?
The IUPAC name of ethenesulfonic acid;trimethyl(prop-2-enyl)azanium (CID 87833307) is ethenesulfonic acid;trimethyl(prop-2-enyl)azanium.
What is the SMILES notation for ethenesulfonic acid;trimethyl(prop-2-enyl)azanium?
The canonical SMILES for ethenesulfonic acid;trimethyl(prop-2-enyl)azanium is C=CC[N+](C)(C)C.C=CS(=O)(=O)O.
What is the InChIKey of ethenesulfonic acid;trimethyl(prop-2-enyl)azanium?
The InChIKey is OKCRDUIEKJVMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N.C2H4O3S/c1-5-6-7(2,3)4;1-2-6(3,4)5/h5H,1,6H2,2-4H3;2H,1H2,(H,3,4,5)/q+1;.
What are the key properties of ethenesulfonic acid;trimethyl(prop-2-enyl)azanium?
ethenesulfonic acid;trimethyl(prop-2-enyl)azanium has a molecular weight of 208.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonic acid;trimethyl(prop-2-enyl)azanium is sourced from PubChem (CID 87833307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).