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

C18H19F17O4S2 — CID 18681431

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium
SMILESCCC[S+](C)C1CCCCC1=O.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/C10H19OS.C8HF17O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;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/h10H,3-8H2,1-2H3;(H,26,27,28)/q+1;/p-1
InChIKeyTWCXXKAJIYWOOE-UHFFFAOYSA-M
MW686.45 g/mol
LogP6.65
Rot. Bonds10

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium (PubChem CID 18681431) has the molecular formula C18H19F17O4S2 and a molecular weight of 686.45 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-(2-oxocyclohexyl)-propylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium
PubChem CID18681431
Molecular FormulaC18H19F17O4S2
Molecular Weight686.45 g/mol
Exact Mass686.05
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium
SMILESCCC[S+](C)C1CCCCC1=O.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/C10H19OS.C8HF17O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;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/h10H,3-8H2,1-2H3;(H,26,27,28)/q+1;/p-1
InChIKeyTWCXXKAJIYWOOE-UHFFFAOYSA-M
XLogP6.65
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.45
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-(2-oxocyclohexyl)-propylsulfanium?
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-(2-oxocyclohexyl)-propylsulfanium (CID 18681431) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium.
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-(2-oxocyclohexyl)-propylsulfanium?
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-(2-oxocyclohexyl)-propylsulfanium is CCC[S+](C)C1CCCCC1=O.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-(2-oxocyclohexyl)-propylsulfanium?
The InChIKey is TWCXXKAJIYWOOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19OS.C8HF17O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;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/h10H,3-8H2,1-2H3;(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-(2-oxocyclohexyl)-propylsulfanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium has a molecular weight of 686.45 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-oxocyclohexyl)-propylsulfanium is sourced from PubChem (CID 18681431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).