dimethylazanium;4,4,4-trifluorobutane-1-sulfonate

C6H14F3NO3S — CID 134207328

IUPACdimethylazanium;4,4,4-trifluorobutane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C4H7F3O3S.C2H7N/c5-4(6,7)2-1-3-11(8,9)10;1-3-2/h1-3H2,(H,8,9,10);3H,1-2H3
InChIKeyGNVVEOZWIOCDPY-UHFFFAOYSA-N
MW237.24 g/mol
LogP-0.32
Rot. Bonds3

About dimethylazanium;4,4,4-trifluorobutane-1-sulfonate

dimethylazanium;4,4,4-trifluorobutane-1-sulfonate (PubChem CID 134207328) has the molecular formula C6H14F3NO3S and a molecular weight of 237.24 g/mol. Its IUPAC name is dimethylazanium;4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;4,4,4-trifluorobutane-1-sulfonate
PubChem CID134207328
Molecular FormulaC6H14F3NO3S
Molecular Weight237.24 g/mol
Exact Mass237.06
IUPAC Namedimethylazanium;4,4,4-trifluorobutane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C4H7F3O3S.C2H7N/c5-4(6,7)2-1-3-11(8,9)10;1-3-2/h1-3H2,(H,8,9,10);3H,1-2H3
InChIKeyGNVVEOZWIOCDPY-UHFFFAOYSA-N
XLogP-0.32
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-methylpropane-1-sulfonamide
CID 88571719
Propylsulfonate dimethylammonium
CID 19978841
4,4,4-trifluoro-N-methylbutane-1-sulfonamide
CID 83067812
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 122481407
Dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 122481999
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
Dimethylazanium;5,5,5-trifluoropentane-1-sulfonate
CID 134206896

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of dimethylazanium;4,4,4-trifluorobutane-1-sulfonate (CID 134207328) is dimethylazanium;4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for dimethylazanium;4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for dimethylazanium;4,4,4-trifluorobutane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])CCCC(F)(F)F.
What is the InChIKey of dimethylazanium;4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is GNVVEOZWIOCDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S.C2H7N/c5-4(6,7)2-1-3-11(8,9)10;1-3-2/h1-3H2,(H,8,9,10);3H,1-2H3.
What are the key properties of dimethylazanium;4,4,4-trifluorobutane-1-sulfonate?
dimethylazanium;4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 237.24 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 134207328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).