diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C20H25F17O4S2 — CID 18547522

IUPACdiethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCCCC(=O)C[S+](CC)CC.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/C12H25OS.C8HF17O3S/c1-4-7-8-9-10-12(13)11-14(5-2)6-3;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/h4-11H2,1-3H3;(H,26,27,28)/q+1;/p-1
InChIKeyNRADJCOPPPGTFY-UHFFFAOYSA-M
MW716.52 g/mol
LogP7.68
Rot. Bonds16

About diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 18547522) has the molecular formula C20H25F17O4S2 and a molecular weight of 716.52 g/mol. Its IUPAC name is diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namediethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID18547522
Molecular FormulaC20H25F17O4S2
Molecular Weight716.52 g/mol
Exact Mass716.09
IUPAC Namediethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCCCC(=O)C[S+](CC)CC.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/C12H25OS.C8HF17O3S/c1-4-7-8-9-10-12(13)11-14(5-2)6-3;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/h4-11H2,1-3H3;(H,26,27,28)/q+1;/p-1
InChIKeyNRADJCOPPPGTFY-UHFFFAOYSA-M
XLogP7.68
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.52
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 18547522) is diethyl(2-oxooctyl)sulfanium;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 diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCCCCCC(=O)C[S+](CC)CC.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 diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is NRADJCOPPPGTFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25OS.C8HF17O3S/c1-4-7-8-9-10-12(13)11-14(5-2)6-3;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/h4-11H2,1-3H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
diethyl(2-oxooctyl)sulfanium;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 716.52 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-oxooctyl)sulfanium;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 18547522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).