dimethylazanium;5,5,5-trifluoropentane-1-sulfonate

C7H16F3NO3S — CID 134206896

IUPACdimethylazanium;5,5,5-trifluoropentane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCC(F)(F)F
InChIInChI=1S/C5H9F3O3S.C2H7N/c6-5(7,8)3-1-2-4-12(9,10)11;1-3-2/h1-4H2,(H,9,10,11);3H,1-2H3
InChIKeyYXZUUBUCCFYPMS-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.07
Rot. Bonds4

About dimethylazanium;5,5,5-trifluoropentane-1-sulfonate

dimethylazanium;5,5,5-trifluoropentane-1-sulfonate (PubChem CID 134206896) has the molecular formula C7H16F3NO3S and a molecular weight of 251.27 g/mol. Its IUPAC name is dimethylazanium;5,5,5-trifluoropentane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;5,5,5-trifluoropentane-1-sulfonate
PubChem CID134206896
Molecular FormulaC7H16F3NO3S
Molecular Weight251.27 g/mol
Exact Mass251.08
IUPAC Namedimethylazanium;5,5,5-trifluoropentane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCC(F)(F)F
InChIInChI=1S/C5H9F3O3S.C2H7N/c6-5(7,8)3-1-2-4-12(9,10)11;1-3-2/h1-4H2,(H,9,10,11);3H,1-2H3
InChIKeyYXZUUBUCCFYPMS-UHFFFAOYSA-N
XLogP0.07
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Dimethylazanium;1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 122481407
Dimethylazanium;8,8,8-trifluorooctane-1-sulfonate
CID 134206296
5,5-Difluoropentane-1-sulfonate;dimethylazanium
CID 134206531
Dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate
CID 134206582
Dimethylazanium;10,10,10-trifluorodecane-1-sulfonate
CID 134206587
4,4-Difluorobutane-1-sulfonate;dimethylazanium
CID 134206809
Dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate
CID 134206880
9,9-Difluorononane-1-sulfonate;dimethylazanium
CID 134206928
Dimethylazanium;6,6,6-trifluorohexane-1-sulfonate
CID 134206981
8,8-Difluorooctane-1-sulfonate;dimethylazanium
CID 134207248
Dimethylazanium;4,4,4-trifluorobutane-1-sulfonate
CID 134207328
6,6-Difluorohexane-1-sulfonate;dimethylazanium
CID 134207371

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;5,5,5-trifluoropentane-1-sulfonate?
The IUPAC name of dimethylazanium;5,5,5-trifluoropentane-1-sulfonate (CID 134206896) is dimethylazanium;5,5,5-trifluoropentane-1-sulfonate.
What is the SMILES notation for dimethylazanium;5,5,5-trifluoropentane-1-sulfonate?
The canonical SMILES for dimethylazanium;5,5,5-trifluoropentane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])CCCCC(F)(F)F.
What is the InChIKey of dimethylazanium;5,5,5-trifluoropentane-1-sulfonate?
The InChIKey is YXZUUBUCCFYPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S.C2H7N/c6-5(7,8)3-1-2-4-12(9,10)11;1-3-2/h1-4H2,(H,9,10,11);3H,1-2H3.
What are the key properties of dimethylazanium;5,5,5-trifluoropentane-1-sulfonate?
dimethylazanium;5,5,5-trifluoropentane-1-sulfonate has a molecular weight of 251.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;5,5,5-trifluoropentane-1-sulfonate is sourced from PubChem (CID 134206896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).