1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane

C13H17F4O6S3- — CID 59584256

IUPAC1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESCS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C13H17F4O6S3/c1-24(18,19)10(26(22,23)13(15,16)17)25(20,21)12-5-8-2-9(6-12)4-11(14,3-8)7-12/h8-9H,2-7H2,1H3/q-1
InChIKeyXYZSUJJRRUCTJF-UHFFFAOYSA-N
MW441.47 g/mol
LogP1.89
Rot. Bonds4

About 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane

1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane (PubChem CID 59584256) has the molecular formula C13H17F4O6S3- and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
PubChem CID59584256
Molecular FormulaC13H17F4O6S3-
Molecular Weight441.47 g/mol
Exact Mass441.01
IUPAC Name1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESCS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C13H17F4O6S3/c1-24(18,19)10(26(22,23)13(15,16)17)25(20,21)12-5-8-2-9(6-12)4-11(14,3-8)7-12/h8-9H,2-7H2,1H3/q-1
InChIKeyXYZSUJJRRUCTJF-UHFFFAOYSA-N
XLogP1.89
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 51.89
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
[1-Adamantyl(dimethyl)-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57122465
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
3-(2-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122737
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
1-[Bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane
CID 59584270
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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane (CID 59584256) is 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane is CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The InChIKey is XYZSUJJRRUCTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4O6S3/c1-24(18,19)10(26(22,23)13(15,16)17)25(20,21)12-5-8-2-9(6-12)4-11(14,3-8)7-12/h8-9H,2-7H2,1H3/q-1.
What are the key properties of 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane has a molecular weight of 441.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane is sourced from PubChem (CID 59584256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).