1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane

C16H22F6O2S — CID 157460405

IUPAC1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F6O2S/c1-13(17,18)15(19,20)16(21,22)25(23,24)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3
InChIKeyKEKSKSZGJIVTCT-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.89
Rot. Bonds6

About 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane

1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane (PubChem CID 157460405) has the molecular formula C16H22F6O2S and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane
PubChem CID157460405
Molecular FormulaC16H22F6O2S
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC Name1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F6O2S/c1-13(17,18)15(19,20)16(21,22)25(23,24)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3
InChIKeyKEKSKSZGJIVTCT-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane
CID 20755058
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1,1,2,2,3,3-Hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate
CID 58122710
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
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
Sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate
CID 89236166
1-(1-Adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
CID 89236167
Sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate
CID 142711171
2-(1-Adamantyl)-2,2-difluoroethanesulfonate
CID 155764726
1-(2,2-Difluoro-2-methylsulfonylethyl)adamantane
CID 167691325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane?
The IUPAC name of 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane (CID 157460405) is 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane.
What is the SMILES notation for 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane?
The canonical SMILES for 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane?
The InChIKey is KEKSKSZGJIVTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O2S/c1-13(17,18)15(19,20)16(21,22)25(23,24)3-2-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3.
What are the key properties of 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane?
1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane has a molecular weight of 392.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)ethyl]adamantane is sourced from PubChem (CID 157460405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).