3-[diethyl(sulfonato)azaniumyl]prop-1-yne

C7H13NO3S — CID 174838031

IUPAC3-[diethyl(sulfonato)azaniumyl]prop-1-yne
SMILESC#CC[N+](CC)(CC)S(=O)(=O)[O-]
InChIInChI=1S/C7H13NO3S/c1-4-7-8(5-2,6-3)12(9,10)11/h1H,5-7H2,2-3H3
InChIKeyWUHFWHCKOKPJCK-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.06
Rot. Bonds4

About 3-[diethyl(sulfonato)azaniumyl]prop-1-yne

3-[diethyl(sulfonato)azaniumyl]prop-1-yne (PubChem CID 174838031) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-[diethyl(sulfonato)azaniumyl]prop-1-yne.

Molecular Properties

Compound Name3-[diethyl(sulfonato)azaniumyl]prop-1-yne
PubChem CID174838031
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-[diethyl(sulfonato)azaniumyl]prop-1-yne
SMILESC#CC[N+](CC)(CC)S(=O)(=O)[O-]
InChIInChI=1S/C7H13NO3S/c1-4-7-8(5-2,6-3)12(9,10)11/h1H,5-7H2,2-3H3
InChIKeyWUHFWHCKOKPJCK-UHFFFAOYSA-N
XLogP-0.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[diethyl(sulfonato)azaniumyl]prop-1-yne?
The IUPAC name of 3-[diethyl(sulfonato)azaniumyl]prop-1-yne (CID 174838031) is 3-[diethyl(sulfonato)azaniumyl]prop-1-yne.
What is the SMILES notation for 3-[diethyl(sulfonato)azaniumyl]prop-1-yne?
The canonical SMILES for 3-[diethyl(sulfonato)azaniumyl]prop-1-yne is C#CC[N+](CC)(CC)S(=O)(=O)[O-].
What is the InChIKey of 3-[diethyl(sulfonato)azaniumyl]prop-1-yne?
The InChIKey is WUHFWHCKOKPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-4-7-8(5-2,6-3)12(9,10)11/h1H,5-7H2,2-3H3.
What are the key properties of 3-[diethyl(sulfonato)azaniumyl]prop-1-yne?
3-[diethyl(sulfonato)azaniumyl]prop-1-yne has a molecular weight of 191.25 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl(sulfonato)azaniumyl]prop-1-yne is sourced from PubChem (CID 174838031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).