dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C8H8F13NO3S — CID 122481286

IUPACdimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O3S.C2H7N/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;1-3-2/h(H,20,21,22);3H,1-2H3
InChIKeyKFTFQWUWORUCES-UHFFFAOYSA-N
MW445.20 g/mol
LogP2.04
Rot. Bonds5

About dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 122481286) has the molecular formula C8H8F13NO3S and a molecular weight of 445.20 g/mol. Its IUPAC name is dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID122481286
Molecular FormulaC8H8F13NO3S
Molecular Weight445.20 g/mol
Exact Mass445.00
IUPAC Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O3S.C2H7N/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;1-3-2/h(H,20,21,22);3H,1-2H3
InChIKeyKFTFQWUWORUCES-UHFFFAOYSA-N
XLogP2.04
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetramethylammonium perfluorohexane sulfonate
CID 139914327
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate
CID 122480804
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonate
CID 122480950
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate
CID 122481235
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate
CID 122481283
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 122481407
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonate
CID 122481752
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 122481790
Dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 122481999
Dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate
CID 134206582
Dimethylazanium;6,6,6-trifluorohexane-1-sulfonate
CID 134206981
6,6-Difluorohexane-1-sulfonate;dimethylazanium
CID 134207371

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 122481286) is dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is KFTFQWUWORUCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF13O3S.C2H7N/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;1-3-2/h(H,20,21,22);3H,1-2H3.
What are the key properties of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 445.20 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 122481286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).