1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane

C15H20F6O2S — CID 58122744

IUPAC1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F6O2S/c1-12(16,17)14(18,19)15(20,21)24(22,23)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyUFNAUGHBTBWARQ-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.50
Rot. Bonds5

About 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane

1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane (PubChem CID 58122744) has the molecular formula C15H20F6O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane
PubChem CID58122744
Molecular FormulaC15H20F6O2S
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F6O2S/c1-12(16,17)14(18,19)15(20,21)24(22,23)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyUFNAUGHBTBWARQ-UHFFFAOYSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.50
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-(1-adamantylamino)-N-methylmethanesulfonamide
CID 123878193
N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 129294870
trifluoromethylsulfonyl 2-(1-adamantyl)acetate
CID 162562863
3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122724
1-(methylsulfonylmethyl)bicyclo[1.1.1]pentane
CID 174156092
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
N-(1-adamantylmethyl)-2,2-difluoropropan-1-amine
CID 159327606
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
[2-[bis(1-adamantylmethyl)amino]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
CID 58100491
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
1-adamantylmethyl N-(trifluoromethyl)sulfamate
CID 130207421

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane (CID 58122744) is 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane?
The InChIKey is UFNAUGHBTBWARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O2S/c1-12(16,17)14(18,19)15(20,21)24(22,23)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane?
1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane has a molecular weight of 378.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluorobutylsulfonylmethyl)adamantane is sourced from PubChem (CID 58122744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).