12,12-difluorododecane-1-sulfonate;dimethylazanium

C14H31F2NO3S — CID 134207602

IUPAC12,12-difluorododecane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCCCCCC(F)F
InChIInChI=1S/C12H24F2O3S.C2H7N/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-18(15,16)17;1-3-2/h12H,1-11H2,(H,15,16,17);3H,1-2H3
InChIKeyAEUPSUSINLJRIW-UHFFFAOYSA-N
MW331.47 g/mol
LogP2.51
Rot. Bonds12

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

12,12-difluorododecane-1-sulfonate;dimethylazanium (PubChem CID 134207602) has the molecular formula C14H31F2NO3S and a molecular weight of 331.47 g/mol. Its IUPAC name is 12,12-difluorododecane-1-sulfonate;dimethylazanium.

Molecular Properties

Compound Name12,12-difluorododecane-1-sulfonate;dimethylazanium
PubChem CID134207602
Molecular FormulaC14H31F2NO3S
Molecular Weight331.47 g/mol
Exact Mass331.20
IUPAC Name12,12-difluorododecane-1-sulfonate;dimethylazanium
SMILESC[NH2+]C.O=S(=O)([O-])CCCCCCCCCCCC(F)F
InChIInChI=1S/C12H24F2O3S.C2H7N/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-18(15,16)17;1-3-2/h12H,1-11H2,(H,15,16,17);3H,1-2H3
InChIKeyAEUPSUSINLJRIW-UHFFFAOYSA-N
XLogP2.51
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.51
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
CID 122481660
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 12,12-difluorododecane-1-sulfonate;dimethylazanium?
The IUPAC name of 12,12-difluorododecane-1-sulfonate;dimethylazanium (CID 134207602) is 12,12-difluorododecane-1-sulfonate;dimethylazanium.
What is the SMILES notation for 12,12-difluorododecane-1-sulfonate;dimethylazanium?
The canonical SMILES for 12,12-difluorododecane-1-sulfonate;dimethylazanium is C[NH2+]C.O=S(=O)([O-])CCCCCCCCCCCC(F)F.
What is the InChIKey of 12,12-difluorododecane-1-sulfonate;dimethylazanium?
The InChIKey is AEUPSUSINLJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2O3S.C2H7N/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-18(15,16)17;1-3-2/h12H,1-11H2,(H,15,16,17);3H,1-2H3.
What are the key properties of 12,12-difluorododecane-1-sulfonate;dimethylazanium?
12,12-difluorododecane-1-sulfonate;dimethylazanium has a molecular weight of 331.47 g/mol, XLogP of 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluorododecane-1-sulfonate;dimethylazanium is sourced from PubChem (CID 134207602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).