trimethyl(sulfomethyl)azanium

C4H12NO3S+ — CID 10154147

IUPACtrimethyl(sulfomethyl)azanium
SMILESC[N+](C)(C)CS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3/p+1
InChIKeyNTQJTAUVOPZGQW-UHFFFAOYSA-O
MW154.21 g/mol
LogP-0.46
Rot. Bonds2

About trimethyl(sulfomethyl)azanium

trimethyl(sulfomethyl)azanium (PubChem CID 10154147) has the molecular formula C4H12NO3S+ and a molecular weight of 154.21 g/mol. Its IUPAC name is trimethyl(sulfomethyl)azanium.

Molecular Properties

Compound Nametrimethyl(sulfomethyl)azanium
PubChem CID10154147
Molecular FormulaC4H12NO3S+
Molecular Weight154.21 g/mol
Exact Mass154.05
IUPAC Nametrimethyl(sulfomethyl)azanium
SMILESC[N+](C)(C)CS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3/p+1
InChIKeyNTQJTAUVOPZGQW-UHFFFAOYSA-O
XLogP-0.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 172802604
CID 172802604
2-aminoethyl-dimethyl-(sulfomethyl)azanium
CID 89432755
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;hexahydrofluoride
CID 174503180
ethanesulfonic acid;zinc
CID 87105443
fluoromethanesulfonic acid;methanesulfonic acid
CID 87286738
tris(ethenyl)-(sulfomethyl)azanium
CID 101285485
tributyl(sulfomethyl)azanium bromide
CID 175342911
CID 87129852
CID 87129852
CID 121393600
CID 121393600
trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium
CID 158986858
ethane-1,1-diol;fluoromethanesulfonic acid
CID 87128075

Frequently Asked Questions

What is the IUPAC name of trimethyl(sulfomethyl)azanium?
The IUPAC name of trimethyl(sulfomethyl)azanium (CID 10154147) is trimethyl(sulfomethyl)azanium.
What is the SMILES notation for trimethyl(sulfomethyl)azanium?
The canonical SMILES for trimethyl(sulfomethyl)azanium is C[N+](C)(C)CS(=O)(=O)O.
What is the InChIKey of trimethyl(sulfomethyl)azanium?
The InChIKey is NTQJTAUVOPZGQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11NO3S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3/p+1.
What are the key properties of trimethyl(sulfomethyl)azanium?
trimethyl(sulfomethyl)azanium has a molecular weight of 154.21 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(sulfomethyl)azanium is sourced from PubChem (CID 10154147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).