1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium

C18H24F17NO3S — CID 21079925

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium
SMILESCCC[N+](C)(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/C10H24N.C8HF17O3S/c1-5-8-11(4,9-6-2)10-7-3;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/h5-10H2,1-4H3;(H,26,27,28)/q+1;/p-1
InChIKeyOLZXSCZGNZGYMV-UHFFFAOYSA-M
MW657.43 g/mol
LogP7.16
Rot. Bonds13

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium (PubChem CID 21079925) has the molecular formula C18H24F17NO3S and a molecular weight of 657.43 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;methyl(tripropyl)azanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium
PubChem CID21079925
Molecular FormulaC18H24F17NO3S
Molecular Weight657.43 g/mol
Exact Mass657.12
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium
SMILESCCC[N+](C)(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/C10H24N.C8HF17O3S/c1-5-8-11(4,9-6-2)10-7-3;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/h5-10H2,1-4H3;(H,26,27,28)/q+1;/p-1
InChIKeyOLZXSCZGNZGYMV-UHFFFAOYSA-M
XLogP7.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.43
LogP ≤ 57.16
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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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;methyl(tripropyl)azanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium (CID 21079925) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium.
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;methyl(tripropyl)azanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium is CCC[N+](C)(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;methyl(tripropyl)azanium?
The InChIKey is OLZXSCZGNZGYMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24N.C8HF17O3S/c1-5-8-11(4,9-6-2)10-7-3;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/h5-10H2,1-4H3;(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;methyl(tripropyl)azanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl(tripropyl)azanium has a molecular weight of 657.43 g/mol, XLogP of 7.16, 13 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;methyl(tripropyl)azanium is sourced from PubChem (CID 21079925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).