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

C12H8F21NO3S — CID 122480804

IUPACdimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF21O3S.C2H7N/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34;1-3-2/h(H,32,33,34);3H,1-2H3
InChIKeyWCMUGNDNEVANGK-UHFFFAOYSA-N
MW645.22 g/mol
LogP4.58
Rot. Bonds9

About 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

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 (PubChem CID 122480804) has the molecular formula C12H8F21NO3S and a molecular weight of 645.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate
PubChem CID122480804
Molecular FormulaC12H8F21NO3S
Molecular Weight645.22 g/mol
Exact Mass644.99
IUPAC Namedimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF21O3S.C2H7N/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34;1-3-2/h(H,32,33,34);3H,1-2H3
InChIKeyWCMUGNDNEVANGK-UHFFFAOYSA-N
XLogP4.58
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.22
LogP ≤ 54.58
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

N-Methylperfluorooctanesulfonamide
CID 3034468
N-Methyl-d3-perfluorooctanesulfonamide
CID 102403774
Tetramethylammonium perfluorooctane sulfonate
CID 23287338
N-methyl perfluoro-1-decane sulfonamide
CID 18947356
N-methyl perfluoro-1-nonane sulfonamide
CID 163324216
N-methyl perfluoro-1-undecane sulfonamide
CID 163324217
N-methyl perfluoro-1-dodecane sulfonamide
CID 163324218
N-methyl perfluoro-1-tetradecane sulfonamide
CID 163324220
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Henicosafluorodecane-1-sulfonate;tetramethylazanium
CID 23287337
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate?
The InChIKey is WCMUGNDNEVANGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HF21O3S.C2H7N/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34;1-3-2/h(H,32,33,34);3H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 645.22 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate is sourced from PubChem (CID 122480804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).