dimethylazanium;12,12,12-trifluorododecane-1-sulfonate

C14H30F3NO3S — CID 134207419

IUPACdimethylazanium;12,12,12-trifluorododecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C12H23F3O3S.C2H7N/c13-12(14,15)10-8-6-4-2-1-3-5-7-9-11-19(16,17)18;1-3-2/h1-11H2,(H,16,17,18);3H,1-2H3
InChIKeyXWDWFCZYMKKVDZ-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.80
Rot. Bonds11

About dimethylazanium;12,12,12-trifluorododecane-1-sulfonate

dimethylazanium;12,12,12-trifluorododecane-1-sulfonate (PubChem CID 134207419) has the molecular formula C14H30F3NO3S and a molecular weight of 349.46 g/mol. Its IUPAC name is dimethylazanium;12,12,12-trifluorododecane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;12,12,12-trifluorododecane-1-sulfonate
PubChem CID134207419
Molecular FormulaC14H30F3NO3S
Molecular Weight349.46 g/mol
Exact Mass349.19
IUPAC Namedimethylazanium;12,12,12-trifluorododecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C12H23F3O3S.C2H7N/c13-12(14,15)10-8-6-4-2-1-3-5-7-9-11-19(16,17)18;1-3-2/h1-11H2,(H,16,17,18);3H,1-2H3
InChIKeyXWDWFCZYMKKVDZ-UHFFFAOYSA-N
XLogP2.80
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.80
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

8-fluoro-N-methyloctane-1-sulfonamide
CID 91331565
n-Methyl fluorooctane sulfonamide
CID 129849786
Dimethylammonium dodecyl sulfonate
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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;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-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;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

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;12,12,12-trifluorododecane-1-sulfonate?
The IUPAC name of dimethylazanium;12,12,12-trifluorododecane-1-sulfonate (CID 134207419) is dimethylazanium;12,12,12-trifluorododecane-1-sulfonate.
What is the SMILES notation for dimethylazanium;12,12,12-trifluorododecane-1-sulfonate?
The canonical SMILES for dimethylazanium;12,12,12-trifluorododecane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])CCCCCCCCCCCC(F)(F)F.
What is the InChIKey of dimethylazanium;12,12,12-trifluorododecane-1-sulfonate?
The InChIKey is XWDWFCZYMKKVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O3S.C2H7N/c13-12(14,15)10-8-6-4-2-1-3-5-7-9-11-19(16,17)18;1-3-2/h1-11H2,(H,16,17,18);3H,1-2H3.
What are the key properties of dimethylazanium;12,12,12-trifluorododecane-1-sulfonate?
dimethylazanium;12,12,12-trifluorododecane-1-sulfonate has a molecular weight of 349.46 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;12,12,12-trifluorododecane-1-sulfonate is sourced from PubChem (CID 134207419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).