1-(trifluoromethylsulfonylsulfanyl)adamantane

C11H15F3O2S2 — CID 91129788

IUPAC1-(trifluoromethylsulfonylsulfanyl)adamantane
SMILESO=S(=O)(SC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C11H15F3O2S2/c12-11(13,14)18(15,16)17-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
InChIKeyMXQNMYPXRJFNRO-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.54
Rot. Bonds2

About 1-(trifluoromethylsulfonylsulfanyl)adamantane

1-(trifluoromethylsulfonylsulfanyl)adamantane (PubChem CID 91129788) has the molecular formula C11H15F3O2S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonylsulfanyl)adamantane
PubChem CID91129788
Molecular FormulaC11H15F3O2S2
Molecular Weight300.37 g/mol
Exact Mass300.05
IUPAC Name1-(trifluoromethylsulfonylsulfanyl)adamantane
SMILESO=S(=O)(SC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C11H15F3O2S2/c12-11(13,14)18(15,16)17-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
InChIKeyMXQNMYPXRJFNRO-UHFFFAOYSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 18915972
[1-Adamantyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57122466
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 59471130
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-[Bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane
CID 59584270
1-Fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584319
1-Adamantyl(difluoro)methanesulfonate
CID 59660378
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850789
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850818
N-(trifluoromethylsulfonyl)adamantane-1-sulfonamide
CID 89932036
2-(1-Adamantyl)-1,1-difluoroethanesulfonyl fluoride
CID 134450494
Adamantane-1,3-disulfonyl fluoride
CID 139363321

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonylsulfanyl)adamantane?
The IUPAC name of 1-(trifluoromethylsulfonylsulfanyl)adamantane (CID 91129788) is 1-(trifluoromethylsulfonylsulfanyl)adamantane.
What is the SMILES notation for 1-(trifluoromethylsulfonylsulfanyl)adamantane?
The canonical SMILES for 1-(trifluoromethylsulfonylsulfanyl)adamantane is O=S(=O)(SC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonylsulfanyl)adamantane?
The InChIKey is MXQNMYPXRJFNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2S2/c12-11(13,14)18(15,16)17-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2.
What are the key properties of 1-(trifluoromethylsulfonylsulfanyl)adamantane?
1-(trifluoromethylsulfonylsulfanyl)adamantane has a molecular weight of 300.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonylsulfanyl)adamantane is sourced from PubChem (CID 91129788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).