benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate

C14H24FNO3S — CID 141043199

IUPACbenzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate
SMILESCCCC(F)S(=O)(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C4H9FO3S/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4(5)9(6,7)8/h4-8H,9H2,1-3H3;4H,2-3H2,1H3,(H,6,7,8)/q+1;/p-1
InChIKeyDLVQTWXQAXWNHK-UHFFFAOYSA-M
MW305.42 g/mol
LogP2.52
Rot. Bonds5

About benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate

benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate (PubChem CID 141043199) has the molecular formula C14H24FNO3S and a molecular weight of 305.42 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate
PubChem CID141043199
Molecular FormulaC14H24FNO3S
Molecular Weight305.42 g/mol
Exact Mass305.15
IUPAC Namebenzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate
SMILESCCCC(F)S(=O)(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C4H9FO3S/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4(5)9(6,7)8/h4-8H,9H2,1-3H3;4H,2-3H2,1H3,(H,6,7,8)/q+1;/p-1
InChIKeyDLVQTWXQAXWNHK-UHFFFAOYSA-M
XLogP2.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate?
The IUPAC name of benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate (CID 141043199) is benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate.
What is the SMILES notation for benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate?
The canonical SMILES for benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate is CCCC(F)S(=O)(=O)[O-].C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate?
The InChIKey is DLVQTWXQAXWNHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C4H9FO3S/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4(5)9(6,7)8/h4-8H,9H2,1-3H3;4H,2-3H2,1H3,(H,6,7,8)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate?
benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate has a molecular weight of 305.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;1-fluorobutane-1-sulfonate is sourced from PubChem (CID 141043199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).