2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium

C8H16F3NO5S — CID 87060040

IUPAC2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium
SMILESC[N+](C)(C)CCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H15NO3S.C2HF3O2/c1-7(2,3)5-4-6-11(8,9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)
InChIKeyAEZGVTGIWMAGCO-UHFFFAOYSA-N
MW295.28 g/mol
LogP-0.73
Rot. Bonds4

About 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium

2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium (PubChem CID 87060040) has the molecular formula C8H16F3NO5S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium
PubChem CID87060040
Molecular FormulaC8H16F3NO5S
Molecular Weight295.28 g/mol
Exact Mass295.07
IUPAC Name2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium
SMILESC[N+](C)(C)CCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H15NO3S.C2HF3O2/c1-7(2,3)5-4-6-11(8,9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)
InChIKeyAEZGVTGIWMAGCO-UHFFFAOYSA-N
XLogP-0.73
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium?
The IUPAC name of 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium (CID 87060040) is 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium?
The canonical SMILES for 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium is C[N+](C)(C)CCCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium?
The InChIKey is AEZGVTGIWMAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S.C2HF3O2/c1-7(2,3)5-4-6-11(8,9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium?
2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium has a molecular weight of 295.28 g/mol, XLogP of -0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;trimethyl(3-sulfopropyl)azanium is sourced from PubChem (CID 87060040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).