1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane

C17H16F13O6S3- — CID 59584326

IUPAC1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H16F13O6S3/c18-11-2-8-1-9(3-11)5-12(4-8,6-11)38(33,34)10(39(35,36)17(28,29)30)37(31,32)7-13(14(19,20)21,15(22,23)24)16(25,26)27/h8-9H,1-7H2/q-1
InChIKeyQCCWOCCRVYUSEP-UHFFFAOYSA-N
MW659.48 g/mol
LogP4.93
Rot. Bonds6

About 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane

1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane (PubChem CID 59584326) has the molecular formula C17H16F13O6S3- and a molecular weight of 659.48 g/mol. Its IUPAC name is 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
PubChem CID59584326
Molecular FormulaC17H16F13O6S3-
Molecular Weight659.48 g/mol
Exact Mass658.99
IUPAC Name1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H16F13O6S3/c18-11-2-8-1-9(3-11)5-12(4-8,6-11)38(33,34)10(39(35,36)17(28,29)30)37(31,32)7-13(14(19,20)21,15(22,23)24)16(25,26)27/h8-9H,1-7H2/q-1
InChIKeyQCCWOCCRVYUSEP-UHFFFAOYSA-N
XLogP4.93
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.48
LogP ≤ 54.93
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
2-(1-Adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
CID 58070705
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-Fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584256
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-[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-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane (CID 59584326) is 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane is O=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[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-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The InChIKey is QCCWOCCRVYUSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F13O6S3/c18-11-2-8-1-9(3-11)5-12(4-8,6-11)38(33,34)10(39(35,36)17(28,29)30)37(31,32)7-13(14(19,20)21,15(22,23)24)16(25,26)27/h8-9H,1-7H2/q-1.
What are the key properties of 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane has a molecular weight of 659.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane is sourced from PubChem (CID 59584326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).