2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium

C9H18F3NO5S — CID 87060018

IUPAC2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium
SMILESC[N+](C)(C)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H17NO3S.C2HF3O2/c1-8(2,3)6-4-5-7-12(9,10)11;3-2(4,5)1(6)7/h4-7H2,1-3H3;(H,6,7)
InChIKeyZQYNHHBGCHEKIQ-UHFFFAOYSA-N
MW309.31 g/mol
LogP-0.34
Rot. Bonds5

About 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium

2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium (PubChem CID 87060018) has the molecular formula C9H18F3NO5S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium
PubChem CID87060018
Molecular FormulaC9H18F3NO5S
Molecular Weight309.31 g/mol
Exact Mass309.09
IUPAC Name2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium
SMILESC[N+](C)(C)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H17NO3S.C2HF3O2/c1-8(2,3)6-4-5-7-12(9,10)11;3-2(4,5)1(6)7/h4-7H2,1-3H3;(H,6,7)
InChIKeyZQYNHHBGCHEKIQ-UHFFFAOYSA-N
XLogP-0.34
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
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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Related Compounds

Triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
CID 87059919
Tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
CID 87059991
2,2,2-Trifluoroacetate;trimethyl(3-sulfopropyl)azanium
CID 87060040
Dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate
CID 159827090
Methanesulfonic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid
CID 162291090
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951431
3-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951576
2-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]acetic acid
CID 65535014

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium?
The IUPAC name of 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium (CID 87060018) is 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium?
The canonical SMILES for 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium is C[N+](C)(C)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium?
The InChIKey is ZQYNHHBGCHEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S.C2HF3O2/c1-8(2,3)6-4-5-7-12(9,10)11;3-2(4,5)1(6)7/h4-7H2,1-3H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium?
2,2,2-trifluoroacetate;trimethyl(4-sulfobutyl)azanium has a molecular weight of 309.31 g/mol, XLogP of -0.34, 5 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(4-sulfobutyl)azanium is sourced from PubChem (CID 87060018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).