3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate

C14H21NO3S — CID 12047776

IUPAC3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC=Cc1ccc(C[N+](C)(C)CCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C14H21NO3S/c1-4-13-6-8-14(9-7-13)12-15(2,3)10-5-11-19(16,17)18/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyKWTGXHDPIPNNHP-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.84
Rot. Bonds7

About 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate

3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 12047776) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID12047776
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC=Cc1ccc(C[N+](C)(C)CCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C14H21NO3S/c1-4-13-6-8-14(9-7-13)12-15(2,3)10-5-11-19(16,17)18/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyKWTGXHDPIPNNHP-UHFFFAOYSA-N
XLogP1.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate 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

lithium 3-(4-ethenylphenyl)propane-1-sulfonate
CID 58983822
(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
CID 71406708
sodium 4-(4-ethenylphenyl)butane-1-sulfonate
CID 132599727
(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide
CID 139678038
sodium 6-(4-ethenylphenyl)hexane-1-sulfonate
CID 166153146
3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate
CID 172783547
(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium
CID 20764952
(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 156509268
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate
CID 176915238
1-ethenyl-4-(ethylsulfonylmethyl)benzene
CID 18998004
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate (CID 12047776) is 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate is C=Cc1ccc(C[N+](C)(C)CCCS(=O)(=O)[O-])cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is KWTGXHDPIPNNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-13-6-8-14(9-7-13)12-15(2,3)10-5-11-19(16,17)18/h4,6-9H,1,5,10-12H2,2-3H3.
What are the key properties of 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate?
3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 283.39 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 12047776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).