dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate

C13H28F3NO3S — CID 134206880

IUPACdimethylazanium;11,11,11-trifluoroundecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C11H21F3O3S.C2H7N/c12-11(13,14)9-7-5-3-1-2-4-6-8-10-18(15,16)17;1-3-2/h1-10H2,(H,15,16,17);3H,1-2H3
InChIKeyXSPYPQTWOYTDFW-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.41
Rot. Bonds10

About dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate

dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate (PubChem CID 134206880) has the molecular formula C13H28F3NO3S and a molecular weight of 335.43 g/mol. Its IUPAC name is dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;11,11,11-trifluoroundecane-1-sulfonate
PubChem CID134206880
Molecular FormulaC13H28F3NO3S
Molecular Weight335.43 g/mol
Exact Mass335.17
IUPAC Namedimethylazanium;11,11,11-trifluoroundecane-1-sulfonate
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C11H21F3O3S.C2H7N/c12-11(13,14)9-7-5-3-1-2-4-6-8-10-18(15,16)17;1-3-2/h1-10H2,(H,15,16,17);3H,1-2H3
InChIKeyXSPYPQTWOYTDFW-UHFFFAOYSA-N
XLogP2.41
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.41
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

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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
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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
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Frequently Asked Questions

What is the IUPAC name of dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate?
The IUPAC name of dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate (CID 134206880) is dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate.
What is the SMILES notation for dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate?
The canonical SMILES for dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate is C[NH2+]C.O=S(=O)([O-])CCCCCCCCCCC(F)(F)F.
What is the InChIKey of dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate?
The InChIKey is XSPYPQTWOYTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O3S.C2H7N/c12-11(13,14)9-7-5-3-1-2-4-6-8-10-18(15,16)17;1-3-2/h1-10H2,(H,15,16,17);3H,1-2H3.
What are the key properties of dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate?
dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate has a molecular weight of 335.43 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate is sourced from PubChem (CID 134206880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).