[[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate

C7H15NO3S — CID 54529439

IUPAC[[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate
SMILESC/C=C\C[N+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO3S/c1-4-5-6-8(2,3)7-12(9,10)11/h4-5H,6-7H2,1-3H3/b5-4-
InChIKeyUXFBRJBXEBVHQF-PLNGDYQASA-N
MW193.27 g/mol
LogP0.14
Rot. Bonds4

About [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate

[[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate (PubChem CID 54529439) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate.

Molecular Properties

Compound Name[[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate
PubChem CID54529439
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name[[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate
SMILESC/C=C\C[N+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO3S/c1-4-5-6-8(2,3)7-12(9,10)11/h4-5H,6-7H2,1-3H3/b5-4-
InChIKeyUXFBRJBXEBVHQF-PLNGDYQASA-N
XLogP0.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate?
The IUPAC name of [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate (CID 54529439) is [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate.
What is the SMILES notation for [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate?
The canonical SMILES for [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate is C/C=C\C[N+](C)(C)CS(=O)(=O)[O-].
What is the InChIKey of [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate?
The InChIKey is UXFBRJBXEBVHQF-PLNGDYQASA-N. The full InChI is InChI=1S/C7H15NO3S/c1-4-5-6-8(2,3)7-12(9,10)11/h4-5H,6-7H2,1-3H3/b5-4-.
What are the key properties of [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate?
[[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-but-2-enyl]-dimethylazaniumyl]methanesulfonate is sourced from PubChem (CID 54529439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).