ethenesulfonate;trimethyl(prop-2-enyl)azanium

C8H17NO3S — CID 87833305

IUPACethenesulfonate;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;/p-1
InChIKeyOKCRDUIEKJVMMO-UHFFFAOYSA-M
MW207.29 g/mol
LogP0.55
Rot. Bonds3

About ethenesulfonate;trimethyl(prop-2-enyl)azanium

ethenesulfonate;trimethyl(prop-2-enyl)azanium (PubChem CID 87833305) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is ethenesulfonate;trimethyl(prop-2-enyl)azanium.

Molecular Properties

Compound Nameethenesulfonate;trimethyl(prop-2-enyl)azanium
PubChem CID87833305
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Nameethenesulfonate;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;/p-1
InChIKeyOKCRDUIEKJVMMO-UHFFFAOYSA-M
XLogP0.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of ethenesulfonate;trimethyl(prop-2-enyl)azanium?
The IUPAC name of ethenesulfonate;trimethyl(prop-2-enyl)azanium (CID 87833305) is ethenesulfonate;trimethyl(prop-2-enyl)azanium.
What is the SMILES notation for ethenesulfonate;trimethyl(prop-2-enyl)azanium?
The canonical SMILES for ethenesulfonate;trimethyl(prop-2-enyl)azanium is C=CC[N+](C)(C)C.C=CS(=O)(=O)[O-].
What is the InChIKey of ethenesulfonate;trimethyl(prop-2-enyl)azanium?
The InChIKey is OKCRDUIEKJVMMO-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of ethenesulfonate;trimethyl(prop-2-enyl)azanium?
ethenesulfonate;trimethyl(prop-2-enyl)azanium has a molecular weight of 207.29 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonate;trimethyl(prop-2-enyl)azanium is sourced from PubChem (CID 87833305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).