1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium

C11H12F15NO3S — CID 139829155

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium
SMILESC[N+](C)(C)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)F
InChIInChI=1S/C7HF15O3S.C4H12N/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25;1-5(2,3)4/h(H,23,24,25);1-4H3/q;+1/p-1
InChIKeyUNCCGTMMSGLCNY-UHFFFAOYSA-M
MW523.26 g/mol
LogP4.19
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium (PubChem CID 139829155) has the molecular formula C11H12F15NO3S and a molecular weight of 523.26 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium
PubChem CID139829155
Molecular FormulaC11H12F15NO3S
Molecular Weight523.26 g/mol
Exact Mass523.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium
SMILESC[N+](C)(C)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)F
InChIInChI=1S/C7HF15O3S.C4H12N/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25;1-5(2,3)4/h(H,23,24,25);1-4H3/q;+1/p-1
InChIKeyUNCCGTMMSGLCNY-UHFFFAOYSA-M
XLogP4.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-Dimethyl perfluorooctane sulfonamide
CID 21418853
Tetramethylammonium perfluorohexane sulfonate
CID 139914327
Tetramethylammonium perfluorooctane sulfonate
CID 23287338
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N,N-dimethylhexane-1-sulfonamide
CID 125498344
Tetraethylammonium perfluoroheptane sulfonate
CID 21455515
Perfluorobutanesulfonic acid tetramethylammonium salt
CID 22620600
1,1,2,2,3-Pentafluorobutane-1-sulfonate;tetramethylazanium
CID 22935097
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
1,1,2,2,3,3,3-Heptafluoropropane-1-sulfonate;tetramethylazanium
CID 23287339
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid;tetramethylazanium
CID 86588804
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonic acid;tetramethylazanium
CID 87730504
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Henicosafluorodecane-1-sulfonic acid;tetramethylazanium
CID 88249364

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium (CID 139829155) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium is C[N+](C)(C)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)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium?
The InChIKey is UNCCGTMMSGLCNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HF15O3S.C4H12N/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25;1-5(2,3)4/h(H,23,24,25);1-4H3/q;+1/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium has a molecular weight of 523.26 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetramethylazanium is sourced from PubChem (CID 139829155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).