5,5-difluoropentane-1-sulfonate;dimethylazanium

C7H17F2NO3S — CID 134206531

IUPAC5,5-difluoropentane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCC(F)F
InChIInChI=1S/C5H10F2O3S.C2H7N/c6-5(7)3-1-2-4-11(8,9)10;1-3-2/h5H,1-4H2,(H,8,9,10);3H,1-2H3
InChIKeyQLFHMSKJKODJBX-UHFFFAOYSA-N
MW233.28 g/mol
LogP-0.22
Rot. Bonds5

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

5,5-difluoropentane-1-sulfonate;dimethylazanium (PubChem CID 134206531) has the molecular formula C7H17F2NO3S and a molecular weight of 233.28 g/mol. Its IUPAC name is 5,5-difluoropentane-1-sulfonate;dimethylazanium.

Molecular Properties

Compound Name5,5-difluoropentane-1-sulfonate;dimethylazanium
PubChem CID134206531
Molecular FormulaC7H17F2NO3S
Molecular Weight233.28 g/mol
Exact Mass233.09
IUPAC Name5,5-difluoropentane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCC(F)F
InChIInChI=1S/C5H10F2O3S.C2H7N/c6-5(7)3-1-2-4-11(8,9)10;1-3-2/h5H,1-4H2,(H,8,9,10);3H,1-2H3
InChIKeyQLFHMSKJKODJBX-UHFFFAOYSA-N
XLogP-0.22
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 5-0.22
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
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
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 5,5-difluoropentane-1-sulfonate;dimethylazanium?
The IUPAC name of 5,5-difluoropentane-1-sulfonate;dimethylazanium (CID 134206531) is 5,5-difluoropentane-1-sulfonate;dimethylazanium.
What is the SMILES notation for 5,5-difluoropentane-1-sulfonate;dimethylazanium?
The canonical SMILES for 5,5-difluoropentane-1-sulfonate;dimethylazanium is C[NH2+]C.O=S(=O)([O-])CCCCC(F)F.
What is the InChIKey of 5,5-difluoropentane-1-sulfonate;dimethylazanium?
The InChIKey is QLFHMSKJKODJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O3S.C2H7N/c6-5(7)3-1-2-4-11(8,9)10;1-3-2/h5H,1-4H2,(H,8,9,10);3H,1-2H3.
What are the key properties of 5,5-difluoropentane-1-sulfonate;dimethylazanium?
5,5-difluoropentane-1-sulfonate;dimethylazanium has a molecular weight of 233.28 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoropentane-1-sulfonate;dimethylazanium is sourced from PubChem (CID 134206531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).