1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane

C9H9F8O6S3- — CID 59584298

IUPAC1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane
SMILESCS(=O)(=O)[C-](S(=O)(=O)C1C(F)C(F)C(F)C(F)C1F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F8O6S3/c1-24(18,19)8(26(22,23)9(15,16)17)25(20,21)7-5(13)3(11)2(10)4(12)6(7)14/h2-7H,1H3/q-1
InChIKeyXYGHGZLVNXXHDV-UHFFFAOYSA-N
MW461.35 g/mol
LogP0.90
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane

1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane (PubChem CID 59584298) has the molecular formula C9H9F8O6S3- and a molecular weight of 461.35 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane
PubChem CID59584298
Molecular FormulaC9H9F8O6S3-
Molecular Weight461.35 g/mol
Exact Mass460.94
IUPAC Name1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane
SMILESCS(=O)(=O)[C-](S(=O)(=O)C1C(F)C(F)C(F)C(F)C1F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F8O6S3/c1-24(18,19)8(26(22,23)9(15,16)17)25(20,21)7-5(13)3(11)2(10)4(12)6(7)14/h2-7H,1H3/q-1
InChIKeyXYGHGZLVNXXHDV-UHFFFAOYSA-N
XLogP0.90
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane (CID 59584298) is 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane is CS(=O)(=O)[C-](S(=O)(=O)C1C(F)C(F)C(F)C(F)C1F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
The InChIKey is XYGHGZLVNXXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F8O6S3/c1-24(18,19)8(26(22,23)9(15,16)17)25(20,21)7-5(13)3(11)2(10)4(12)6(7)14/h2-7H,1H3/q-1.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane?
1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane has a molecular weight of 461.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylcyclohexane is sourced from PubChem (CID 59584298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).