1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane

C14H14F9O6S3- — CID 59584319

IUPAC1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)([C-](S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F9O6S3/c15-10-2-7-1-8(3-10)5-11(4-7,6-10)30(24,25)9(32(28,29)14(21,22)23)31(26,27)13(19,20)12(16,17)18/h7-8H,1-6H2/q-1
InChIKeyGKHYQVJGCQCZPP-UHFFFAOYSA-N
MW545.44 g/mol
LogP3.41
Rot. Bonds5

About 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane

1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane (PubChem CID 59584319) has the molecular formula C14H14F9O6S3- and a molecular weight of 545.44 g/mol. Its IUPAC name is 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
PubChem CID59584319
Molecular FormulaC14H14F9O6S3-
Molecular Weight545.44 g/mol
Exact Mass544.98
IUPAC Name1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)([C-](S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F9O6S3/c15-10-2-7-1-8(3-10)5-11(4-7,6-10)30(24,25)9(32(28,29)14(21,22)23)31(26,27)13(19,20)12(16,17)18/h7-8H,1-6H2/q-1
InChIKeyGKHYQVJGCQCZPP-UHFFFAOYSA-N
XLogP3.41
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 18915972
[1-Adamantyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57122466
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1-Fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584256
1-[Bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane
CID 59584270
1-Fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584326
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584360
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584361
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584372
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584373
1-Adamantylsulfonyl(fluoro)methanesulfonic acid
CID 89457921
3-(1-Adamantylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89996281

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane (CID 59584319) is 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane is O=S(=O)([C-](S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The InChIKey is GKHYQVJGCQCZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9O6S3/c15-10-2-7-1-8(3-10)5-11(4-7,6-10)30(24,25)9(32(28,29)14(21,22)23)31(26,27)13(19,20)12(16,17)18/h7-8H,1-6H2/q-1.
What are the key properties of 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane has a molecular weight of 545.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane is sourced from PubChem (CID 59584319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).