cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C23H27F17O4S2 — CID 18547441

IUPACcyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESC[S+](CC(=O)C1CCCCC1)C1CCCCC1.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/C15H27OS.C8HF17O3S/c1-17(14-10-6-3-7-11-14)12-15(16)13-8-4-2-5-9-13;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/h13-14H,2-12H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyQLQOFRAKMPDOBX-UHFFFAOYSA-M
MW754.56 g/mol
LogP8.22
Rot. Bonds11

About cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 18547441) has the molecular formula C23H27F17O4S2 and a molecular weight of 754.56 g/mol. Its IUPAC name is cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID18547441
Molecular FormulaC23H27F17O4S2
Molecular Weight754.56 g/mol
Exact Mass754.11
IUPAC Namecyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESC[S+](CC(=O)C1CCCCC1)C1CCCCC1.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/C15H27OS.C8HF17O3S/c1-17(14-10-6-3-7-11-14)12-15(16)13-8-4-2-5-9-13;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/h13-14H,2-12H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyQLQOFRAKMPDOBX-UHFFFAOYSA-M
XLogP8.22
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.56
LogP ≤ 58.22
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 cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 18547441) is cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is C[S+](CC(=O)C1CCCCC1)C1CCCCC1.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 cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is QLQOFRAKMPDOBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27OS.C8HF17O3S/c1-17(14-10-6-3-7-11-14)12-15(16)13-8-4-2-5-9-13;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/h13-14H,2-12H2,1H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 754.56 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 18547441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).