(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate

C13H21NO3S — CID 176915238

IUPAC(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate
SMILESC=Cc1ccc([NH+](C)C)cc1.CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H13N.C3H8O3S/c1-4-9-5-7-10(8-6-9)11(2)3;1-2-3-7(4,5)6/h4-8H,1H2,2-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyPVLDBUWOVVRONX-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.05
Rot. Bonds4

About (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate

(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate (PubChem CID 176915238) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate.

Molecular Properties

Compound Name(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate
PubChem CID176915238
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate
SMILESC=Cc1ccc([NH+](C)C)cc1.CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H13N.C3H8O3S/c1-4-9-5-7-10(8-6-9)11(2)3;1-2-3-7(4,5)6/h4-8H,1H2,2-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyPVLDBUWOVVRONX-UHFFFAOYSA-N
XLogP1.05
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 3-(4-ethenylphenyl)propane-1-sulfonate
CID 58983822
lithium propane-1-sulfonate
CID 131984534
sodium 4-(4-ethenylphenyl)butane-1-sulfonate
CID 132599727
cerium(3+);tris(propane-1-sulfonate)
CID 159815250
potassium propane-1-sulfonate
CID 23693600
sodium 6-(4-ethenylphenyl)hexane-1-sulfonate
CID 166153146
3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate
CID 12047776
benzyl(dimethyl)azanium;propane-1-sulfonate
CID 22217691
zinc bis(4-ethenylbenzenesulfonate)
CID 22931380
1-ethenyl-4-(ethylsulfonylmethyl)benzene
CID 18998004
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
N-butyl-4-ethenylbenzenesulfonamide
CID 20722248

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate?
The IUPAC name of (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate (CID 176915238) is (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate.
What is the SMILES notation for (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate?
The canonical SMILES for (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate is C=Cc1ccc([NH+](C)C)cc1.CCCS(=O)(=O)[O-].
What is the InChIKey of (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate?
The InChIKey is PVLDBUWOVVRONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C3H8O3S/c1-4-9-5-7-10(8-6-9)11(2)3;1-2-3-7(4,5)6/h4-8H,1H2,2-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate?
(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate has a molecular weight of 271.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate is sourced from PubChem (CID 176915238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).