1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane

C13H14F7O6S3- — CID 59584270

IUPAC1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane
SMILESO=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C13H14F7O6S3/c14-10-2-7-1-8(3-10)5-11(4-7,6-10)27(21,22)9(28(23,24)12(15,16)17)29(25,26)13(18,19)20/h7-8H,1-6H2/q-1
InChIKeyBUNURPPCAIKLQG-UHFFFAOYSA-N
MW495.44 g/mol
LogP2.78
Rot. Bonds4

About 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane

1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane (PubChem CID 59584270) has the molecular formula C13H14F7O6S3- and a molecular weight of 495.44 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane
PubChem CID59584270
Molecular FormulaC13H14F7O6S3-
Molecular Weight495.44 g/mol
Exact Mass494.98
IUPAC Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane
SMILESO=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C13H14F7O6S3/c14-10-2-7-1-8(3-10)5-11(4-7,6-10)27(21,22)9(28(23,24)12(15,16)17)29(25,26)13(18,19)20/h7-8H,1-6H2/q-1
InChIKeyBUNURPPCAIKLQG-UHFFFAOYSA-N
XLogP2.78
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-Fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584319
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-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane (CID 59584270) is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane is O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane?
The InChIKey is BUNURPPCAIKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F7O6S3/c14-10-2-7-1-8(3-10)5-11(4-7,6-10)27(21,22)9(28(23,24)12(15,16)17)29(25,26)13(18,19)20/h7-8H,1-6H2/q-1.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane?
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane has a molecular weight of 495.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane is sourced from PubChem (CID 59584270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).