2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate

C11H24F3NO4S — CID 139947474

IUPAC2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate
SMILESCCOCC[N+](C)(C)C.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C7H18NO.C4H7F3O3S/c1-5-9-7-6-8(2,3)4;5-4(6,7)2-1-3-11(8,9)10/h5-7H2,1-4H3;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyPJZCDIDROVMMKV-UHFFFAOYSA-M
MW323.38 g/mol
LogP1.60
Rot. Bonds7

About 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate

2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate (PubChem CID 139947474) has the molecular formula C11H24F3NO4S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate
PubChem CID139947474
Molecular FormulaC11H24F3NO4S
Molecular Weight323.38 g/mol
Exact Mass323.14
IUPAC Name2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate
SMILESCCOCC[N+](C)(C)C.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C7H18NO.C4H7F3O3S/c1-5-9-7-6-8(2,3)4;5-4(6,7)2-1-3-11(8,9)10/h5-7H2,1-4H3;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyPJZCDIDROVMMKV-UHFFFAOYSA-M
XLogP1.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate (CID 139947474) is 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate is CCOCC[N+](C)(C)C.O=S(=O)([O-])CCCC(F)(F)F.
What is the InChIKey of 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is PJZCDIDROVMMKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18NO.C4H7F3O3S/c1-5-9-7-6-8(2,3)4;5-4(6,7)2-1-3-11(8,9)10/h5-7H2,1-4H3;1-3H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate?
2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 323.38 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 139947474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).