1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium

C20H28F17NO3S — CID 21079927

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.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)F
InChIInChI=1S/C12H28N.C8HF17O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h5-12H2,1-4H3;(H,26,27,28)/q+1;/p-1
InChIKeyCEHAGHYPNVLVTB-UHFFFAOYSA-M
MW685.48 g/mol
LogP7.94
Rot. Bonds15

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium (PubChem CID 21079927) has the molecular formula C20H28F17NO3S and a molecular weight of 685.48 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium
PubChem CID21079927
Molecular FormulaC20H28F17NO3S
Molecular Weight685.48 g/mol
Exact Mass685.15
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.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)F
InChIInChI=1S/C12H28N.C8HF17O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h5-12H2,1-4H3;(H,26,27,28)/q+1;/p-1
InChIKeyCEHAGHYPNVLVTB-UHFFFAOYSA-M
XLogP7.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.48
LogP ≤ 57.94
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'}

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Related Compounds

Tetraethylammonium perfluorooctanesulfonate
CID 92531
Methyltricaprylylammonium triflate
CID 22678982
Heptadecafluorooctane-1-sulphonamide, compound with triethylamine (1:1)
CID 15276836
Tetrabutylammonium heptadecafluorooctanesulfonate
CID 16218638
1-Decanaminium, N-decyl-N,N-dimethyl-, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonate (1:1)
CID 92038711
Tetrabutylammonium nonafluorobutanesulfonate
CID 16218637
CID 139597631
CID 139597631
N,N-Dibutyl-N-methylbutan-1-aminium nonafluorobutane-1-sulfonate
CID 21079910
N,N-Dibutyl-N-methylbutan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21079924
N,N,N-Tripropylpentan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21418851
N-Methyl-N,N-dioctyl-1-octanaminium perfluoro-1-butanesulfonate
CID 22678981
Tetraethylammonium heptadecafluoroisooctanesulphonate
CID 44147114

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium (CID 21079927) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.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)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium?
The InChIKey is CEHAGHYPNVLVTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C8HF17O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h5-12H2,1-4H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium has a molecular weight of 685.48 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tetrapropylazanium is sourced from PubChem (CID 21079927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).