ethyl-dimethyl-sulfoazanium

C4H12NO3S+ — CID 12914629

IUPACethyl-dimethyl-sulfoazanium
SMILESCC[N+](C)(C)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4-5(2,3)9(6,7)8/h4H2,1-3H3/p+1
InChIKeyKCXCUERMVGUZBH-UHFFFAOYSA-O
MW154.21 g/mol
LogP-0.11
Rot. Bonds2

About ethyl-dimethyl-sulfoazanium

ethyl-dimethyl-sulfoazanium (PubChem CID 12914629) has the molecular formula C4H12NO3S+ and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl-dimethyl-sulfoazanium.

Molecular Properties

Compound Nameethyl-dimethyl-sulfoazanium
PubChem CID12914629
Molecular FormulaC4H12NO3S+
Molecular Weight154.21 g/mol
Exact Mass154.05
IUPAC Nameethyl-dimethyl-sulfoazanium
SMILESCC[N+](C)(C)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4-5(2,3)9(6,7)8/h4H2,1-3H3/p+1
InChIKeyKCXCUERMVGUZBH-UHFFFAOYSA-O
XLogP-0.11
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 ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-sulfoazanium?
The IUPAC name of ethyl-dimethyl-sulfoazanium (CID 12914629) is ethyl-dimethyl-sulfoazanium.
What is the SMILES notation for ethyl-dimethyl-sulfoazanium?
The canonical SMILES for ethyl-dimethyl-sulfoazanium is CC[N+](C)(C)S(=O)(=O)O.
What is the InChIKey of ethyl-dimethyl-sulfoazanium?
The InChIKey is KCXCUERMVGUZBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11NO3S/c1-4-5(2,3)9(6,7)8/h4H2,1-3H3/p+1.
What are the key properties of ethyl-dimethyl-sulfoazanium?
ethyl-dimethyl-sulfoazanium has a molecular weight of 154.21 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-sulfoazanium is sourced from PubChem (CID 12914629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).