dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C6H8F9NO3S — CID 122481999

IUPACdimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H7N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-3-2/h(H,14,15,16);3H,1-2H3
InChIKeyJVHIXLULGCKREG-UHFFFAOYSA-N
MW345.18 g/mol
LogP0.77
Rot. Bonds3

About dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 122481999) has the molecular formula C6H8F9NO3S and a molecular weight of 345.18 g/mol. Its IUPAC name is dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID122481999
Molecular FormulaC6H8F9NO3S
Molecular Weight345.18 g/mol
Exact Mass345.01
IUPAC Namedimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H7N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-3-2/h(H,14,15,16);3H,1-2H3
InChIKeyJVHIXLULGCKREG-UHFFFAOYSA-N
XLogP0.77
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 50.77
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

1,1,3,3-tetrafluoro-N-methylbutane-1-sulfonamide
CID 57616834
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;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 122481286
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
4,4-Difluorobutane-1-sulfonate;dimethylazanium
CID 134206809
Dimethylazanium;4,4,4-trifluorobutane-1-sulfonate
CID 134207328
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;trimethylazanium
CID 135351771

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 122481999) is dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JVHIXLULGCKREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C2H7N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-3-2/h(H,14,15,16);3H,1-2H3.
What are the key properties of dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 345.18 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 122481999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).