azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate

C13H21NO3S — CID 168872999

IUPACazanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate
SMILESC=Cc1ccc(C(C(C)(C)C)S(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C13H18O3S.H3N/c1-5-10-6-8-11(9-7-10)12(13(2,3)4)17(14,15)16;/h5-9,12H,1H2,2-4H3,(H,14,15,16);1H3
InChIKeyKQMAFNAUDUJGTM-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.34
Rot. Bonds3

About azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate

azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate (PubChem CID 168872999) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate.

Molecular Properties

Compound Nameazanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate
PubChem CID168872999
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Nameazanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate
SMILESC=Cc1ccc(C(C(C)(C)C)S(=O)(=O)[O-])cc1.[NH4+]
InChIInChI=1S/C13H18O3S.H3N/c1-5-10-6-8-11(9-7-10)12(13(2,3)4)17(14,15)16;/h5-9,12H,1H2,2-4H3,(H,14,15,16);1H3
InChIKeyKQMAFNAUDUJGTM-UHFFFAOYSA-N
XLogP3.34
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate?
The IUPAC name of azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate (CID 168872999) is azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate.
What is the SMILES notation for azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate?
The canonical SMILES for azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate is C=Cc1ccc(C(C(C)(C)C)S(=O)(=O)[O-])cc1.[NH4+].
What is the InChIKey of azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate?
The InChIKey is KQMAFNAUDUJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S.H3N/c1-5-10-6-8-11(9-7-10)12(13(2,3)4)17(14,15)16;/h5-9,12H,1H2,2-4H3,(H,14,15,16);1H3.
What are the key properties of azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate?
azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate has a molecular weight of 271.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate is sourced from PubChem (CID 168872999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).