1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane

C17H19F10O6S3- — CID 59584360

IUPAC1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
SMILESCS(=O)(=O)[C-](S(=O)(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H19F10O6S3/c1-34(28,29)11(35(30,31)8-14(15(19,20)21,16(22,23)24)17(25,26)27)36(32,33)13-5-9-2-10(6-13)4-12(18,3-9)7-13/h9-10H,2-8H2,1H3/q-1
InChIKeyYFCWCZFSWTXTFO-UHFFFAOYSA-N
MW605.51 g/mol
LogP4.04
Rot. Bonds6

About 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane

1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane (PubChem CID 59584360) has the molecular formula C17H19F10O6S3- and a molecular weight of 605.51 g/mol. Its IUPAC name is 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
PubChem CID59584360
Molecular FormulaC17H19F10O6S3-
Molecular Weight605.51 g/mol
Exact Mass605.02
IUPAC Name1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
SMILESCS(=O)(=O)[C-](S(=O)(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H19F10O6S3/c1-34(28,29)11(35(30,31)8-14(15(19,20)21,16(22,23)24)17(25,26)27)36(32,33)13-5-9-2-10(6-13)4-12(18,3-9)7-13/h9-10H,2-8H2,1H3/q-1
InChIKeyYFCWCZFSWTXTFO-UHFFFAOYSA-N
XLogP4.04
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.51
LogP ≤ 54.04
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
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-[[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 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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane (CID 59584360) is 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane is CS(=O)(=O)[C-](S(=O)(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
The InChIKey is YFCWCZFSWTXTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F10O6S3/c1-34(28,29)11(35(30,31)8-14(15(19,20)21,16(22,23)24)17(25,26)27)36(32,33)13-5-9-2-10(6-13)4-12(18,3-9)7-13/h9-10H,2-8H2,1H3/q-1.
What are the key properties of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane has a molecular weight of 605.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane is sourced from PubChem (CID 59584360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).