1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium

C26H25F6NO5S3 — CID 23144940

IUPAC1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H11F6NO5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-15H;1-5H2,(H,18,19,20)/q+1;/p-1
InChIKeyUGSSUMSDYGELNR-UHFFFAOYSA-M
MW641.68 g/mol
LogP5.95
Rot. Bonds8

About 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium

1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium (PubChem CID 23144940) has the molecular formula C26H25F6NO5S3 and a molecular weight of 641.68 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium
PubChem CID23144940
Molecular FormulaC26H25F6NO5S3
Molecular Weight641.68 g/mol
Exact Mass641.08
IUPAC Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H11F6NO5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-15H;1-5H2,(H,18,19,20)/q+1;/p-1
InChIKeyUGSSUMSDYGELNR-UHFFFAOYSA-M
XLogP5.95
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium 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 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium (CID 23144940) is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium?
The InChIKey is UGSSUMSDYGELNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H11F6NO5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-15H;1-5H2,(H,18,19,20)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium?
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium has a molecular weight of 641.68 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 23144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).