ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate

C16H26NO4S+ — CID 88828643

IUPACethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OS(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)C
InChIInChI=1S/C11H12O4S.C5H14N/c1-8(2)11(12)15-16(13,14)10-6-4-9(3)5-7-10;1-5-6(2,3)4/h4-7H,1H2,2-3H3;5H2,1-4H3/q;+1
InChIKeyFEHQAQLSWFRFLK-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.52
Rot. Bonds4

About ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate

ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate (PubChem CID 88828643) has the molecular formula C16H26NO4S+ and a molecular weight of 328.45 g/mol. Its IUPAC name is ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
PubChem CID88828643
Molecular FormulaC16H26NO4S+
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Nameethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OS(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)C
InChIInChI=1S/C11H12O4S.C5H14N/c1-8(2)11(12)15-16(13,14)10-6-4-9(3)5-7-10;1-5-6(2,3)4/h4-7H,1H2,2-3H3;5H2,1-4H3/q;+1
InChIKeyFEHQAQLSWFRFLK-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate 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

ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677510
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate
CID 139767856
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
1-trimethylsilylethenyl 4-methylbenzenesulfonate
CID 135085885
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429

Frequently Asked Questions

What is the IUPAC name of ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate?
The IUPAC name of ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate (CID 88828643) is ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate.
What is the SMILES notation for ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate?
The canonical SMILES for ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate is C=C(C)C(=O)OS(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)C.
What is the InChIKey of ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate?
The InChIKey is FEHQAQLSWFRFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S.C5H14N/c1-8(2)11(12)15-16(13,14)10-6-4-9(3)5-7-10;1-5-6(2,3)4/h4-7H,1H2,2-3H3;5H2,1-4H3/q;+1.
What are the key properties of ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate?
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate has a molecular weight of 328.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate is sourced from PubChem (CID 88828643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).