2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium

C24H47FNO5S+ — CID 175503774

IUPAC2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)O.OCCc1ccc(F)cc1
InChIInChI=1S/C16H36N.C8H9FO.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-8-3-1-7(2-4-8)5-6-10;1-5(2,3)4/h5-16H2,1-4H3;1-4,10H,5-6H2;(H2,1,2,3,4)/q+1;;
InChIKeyJHTSIEISHPZJPP-UHFFFAOYSA-N
MW480.71 g/mol
LogP5.71
Rot. Bonds14

About 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium

2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium (PubChem CID 175503774) has the molecular formula C24H47FNO5S+ and a molecular weight of 480.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium
PubChem CID175503774
Molecular FormulaC24H47FNO5S+
Molecular Weight480.71 g/mol
Exact Mass480.32
IUPAC Name2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)O.OCCc1ccc(F)cc1
InChIInChI=1S/C16H36N.C8H9FO.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-8-3-1-7(2-4-8)5-6-10;1-5(2,3)4/h5-16H2,1-4H3;1-4,10H,5-6H2;(H2,1,2,3,4)/q+1;;
InChIKeyJHTSIEISHPZJPP-UHFFFAOYSA-N
XLogP5.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 55.71
H-Bond Donors ≤ 53
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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Related Compounds

diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
CID 88732741
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
(4-methylsulfonylphenyl)methanol;bis(tetrabutylazanium);sulfate
CID 175503749
hydrogen sulfate;tetrabutylazanium
CID 520578
sulfoazanide;tetrabutylazanium
CID 88740579
N-[2-(4-fluorophenyl)ethyl]heptan-1-amine
CID 43129180
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
1-fluoro-4-propylbenzene
CID 2737505
ethanol;tetrabutylazanium;chloride
CID 175552872
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
dodecan-1-ol;sulfane;sulfuric acid
CID 174348674

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium?
The IUPAC name of 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium (CID 175503774) is 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium.
What is the SMILES notation for 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium?
The canonical SMILES for 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)O.OCCc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium?
The InChIKey is JHTSIEISHPZJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C8H9FO.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-8-3-1-7(2-4-8)5-6-10;1-5(2,3)4/h5-16H2,1-4H3;1-4,10H,5-6H2;(H2,1,2,3,4)/q+1;;.
What are the key properties of 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium?
2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium has a molecular weight of 480.71 g/mol, XLogP of 5.71, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium is sourced from PubChem (CID 175503774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).