1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium

C26H17F15O6S4 — CID 159160360

IUPAC1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([C-](S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17S.C7F15O6S3/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;8-2(9,10)5(17,18)29(23,24)1(30(25,26)6(19,20)3(11,12)13)31(27,28)7(21,22)4(14,15)16/h2-15H,1H3;/q+1;-1
InChIKeyKKKHYBBVXROFEO-UHFFFAOYSA-N
MW838.65 g/mol
LogP8.23
Rot. Bonds9

About 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium

1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium (PubChem CID 159160360) has the molecular formula C26H17F15O6S4 and a molecular weight of 838.65 g/mol. Its IUPAC name is 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium
PubChem CID159160360
Molecular FormulaC26H17F15O6S4
Molecular Weight838.65 g/mol
Exact Mass837.97
IUPAC Name1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([C-](S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17S.C7F15O6S3/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;8-2(9,10)5(17,18)29(23,24)1(30(25,26)6(19,20)3(11,12)13)31(27,28)7(21,22)4(14,15)16/h2-15H,1H3;/q+1;-1
InChIKeyKKKHYBBVXROFEO-UHFFFAOYSA-N
XLogP8.23
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.65
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium with MolForge

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

Launch Full Analysis

Related Compounds

hexafluoroarsenic(1-);(2-methylphenyl)-diphenylsulfanium
CID 23133107
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis((2-methylphenyl)-diphenylsulfanium)
CID 173312038
(4-fluorophenyl)-(2-methylphenyl)-phenylsulfanium
CID 59733796
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 139203165
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22057280
naphthalen-1-yl(diphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22044371
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium
CID 23133215
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 157388254
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954

Frequently Asked Questions

What is the IUPAC name of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium (CID 159160360) is 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium is Cc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([C-](S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is KKKHYBBVXROFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C7F15O6S3/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;8-2(9,10)5(17,18)29(23,24)1(30(25,26)6(19,20)3(11,12)13)31(27,28)7(21,22)4(14,15)16/h2-15H,1H3;/q+1;-1.
What are the key properties of 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium?
1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 838.65 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 159160360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).