diazanium;4-ethenylbenzenesulfonate;chloride

C8H15ClN2O3S — CID 177250725

IUPACdiazanium;4-ethenylbenzenesulfonate;chloride
SMILESC=Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-].[NH4+].[NH4+]
InChIInChI=1S/C8H8O3S.ClH.2H3N/c1-2-7-3-5-8(6-4-7)12(9,10)11;;;/h2-6H,1H2,(H,9,10,11);1H;2*1H3
InChIKeyQABNXTMTFZPVAA-UHFFFAOYSA-N
MW254.74 g/mol
LogP-1.01
Rot. Bonds2

About diazanium;4-ethenylbenzenesulfonate;chloride

diazanium;4-ethenylbenzenesulfonate;chloride (PubChem CID 177250725) has the molecular formula C8H15ClN2O3S and a molecular weight of 254.74 g/mol. Its IUPAC name is diazanium;4-ethenylbenzenesulfonate;chloride.

Molecular Properties

Compound Namediazanium;4-ethenylbenzenesulfonate;chloride
PubChem CID177250725
Molecular FormulaC8H15ClN2O3S
Molecular Weight254.74 g/mol
Exact Mass254.05
IUPAC Namediazanium;4-ethenylbenzenesulfonate;chloride
SMILESC=Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-].[NH4+].[NH4+]
InChIInChI=1S/C8H8O3S.ClH.2H3N/c1-2-7-3-5-8(6-4-7)12(9,10)11;;;/h2-6H,1H2,(H,9,10,11);1H;2*1H3
InChIKeyQABNXTMTFZPVAA-UHFFFAOYSA-N
XLogP-1.01
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(4-ethenylbenzenesulfonate)
CID 22931380
aluminum;magnesium;pentakis(4-ethenylbenzenesulfonate)
CID 175122600
4-ethenylbenzenesulfonate;tetraphenylphosphanium
CID 87934174
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
4-ethenyl-N-(4-ethenylphenyl)sulfonyl-N-methylbenzenesulfonamide
CID 130458466
potassium 3,5-bis(ethenyl)benzenesulfonate
CID 140755926
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
4-[3-(4-ethenylphenoxy)cyclohexyl]oxybenzenesulfonate
CID 140670060
4-ethenyl-N-hydroxybenzenesulfonamide
CID 139935859
azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate
CID 168872999
(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
CID 71406708
(4-ethenylphenyl)-difluoromethanesulfonate
CID 59554748

Frequently Asked Questions

What is the IUPAC name of diazanium;4-ethenylbenzenesulfonate;chloride?
The IUPAC name of diazanium;4-ethenylbenzenesulfonate;chloride (CID 177250725) is diazanium;4-ethenylbenzenesulfonate;chloride.
What is the SMILES notation for diazanium;4-ethenylbenzenesulfonate;chloride?
The canonical SMILES for diazanium;4-ethenylbenzenesulfonate;chloride is C=Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-].[NH4+].[NH4+].
What is the InChIKey of diazanium;4-ethenylbenzenesulfonate;chloride?
The InChIKey is QABNXTMTFZPVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.ClH.2H3N/c1-2-7-3-5-8(6-4-7)12(9,10)11;;;/h2-6H,1H2,(H,9,10,11);1H;2*1H3.
What are the key properties of diazanium;4-ethenylbenzenesulfonate;chloride?
diazanium;4-ethenylbenzenesulfonate;chloride has a molecular weight of 254.74 g/mol, XLogP of -1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-ethenylbenzenesulfonate;chloride is sourced from PubChem (CID 177250725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).