6,6-difluorohexane-1-sulfonate;dimethylazanium

C8H19F2NO3S — CID 134207371

IUPAC6,6-difluorohexane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCC(F)F
InChIInChI=1S/C6H12F2O3S.C2H7N/c7-6(8)4-2-1-3-5-12(9,10)11;1-3-2/h6H,1-5H2,(H,9,10,11);3H,1-2H3
InChIKeyAAEHSYQQFKYFSY-UHFFFAOYSA-N
MW247.31 g/mol
LogP0.17
Rot. Bonds6

About 6,6-difluorohexane-1-sulfonate;dimethylazanium

6,6-difluorohexane-1-sulfonate;dimethylazanium (PubChem CID 134207371) has the molecular formula C8H19F2NO3S and a molecular weight of 247.31 g/mol. Its IUPAC name is 6,6-difluorohexane-1-sulfonate;dimethylazanium.

Molecular Properties

Compound Name6,6-difluorohexane-1-sulfonate;dimethylazanium
PubChem CID134207371
Molecular FormulaC8H19F2NO3S
Molecular Weight247.31 g/mol
Exact Mass247.11
IUPAC Name6,6-difluorohexane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCC(F)F
InChIInChI=1S/C6H12F2O3S.C2H7N/c7-6(8)4-2-1-3-5-12(9,10)11;1-3-2/h6H,1-5H2,(H,9,10,11);3H,1-2H3
InChIKeyAAEHSYQQFKYFSY-UHFFFAOYSA-N
XLogP0.17
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.17
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;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate
CID 122481235
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 122481286
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
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

Frequently Asked Questions

What is the IUPAC name of 6,6-difluorohexane-1-sulfonate;dimethylazanium?
The IUPAC name of 6,6-difluorohexane-1-sulfonate;dimethylazanium (CID 134207371) is 6,6-difluorohexane-1-sulfonate;dimethylazanium.
What is the SMILES notation for 6,6-difluorohexane-1-sulfonate;dimethylazanium?
The canonical SMILES for 6,6-difluorohexane-1-sulfonate;dimethylazanium is C[NH2+]C.O=S(=O)([O-])CCCCCC(F)F.
What is the InChIKey of 6,6-difluorohexane-1-sulfonate;dimethylazanium?
The InChIKey is AAEHSYQQFKYFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O3S.C2H7N/c7-6(8)4-2-1-3-5-12(9,10)11;1-3-2/h6H,1-5H2,(H,9,10,11);3H,1-2H3.
What are the key properties of 6,6-difluorohexane-1-sulfonate;dimethylazanium?
6,6-difluorohexane-1-sulfonate;dimethylazanium has a molecular weight of 247.31 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluorohexane-1-sulfonate;dimethylazanium is sourced from PubChem (CID 134207371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).