[3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate

C10H14F6O6S2 — CID 87650543

IUPAC[3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OC1CCCC(OS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C10H14F6O6S2/c11-9(12,13)5-23(17,18)21-7-2-1-3-8(4-7)22-24(19,20)6-10(14,15)16/h7-8H,1-6H2
InChIKeyCMGYLMJHXNNVJT-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.12
Rot. Bonds6

About [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate

[3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 87650543) has the molecular formula C10H14F6O6S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate
PubChem CID87650543
Molecular FormulaC10H14F6O6S2
Molecular Weight408.34 g/mol
Exact Mass408.01
IUPAC Name[3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OC1CCCC(OS(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C10H14F6O6S2/c11-9(12,13)5-23(17,18)21-7-2-1-3-8(4-7)22-24(19,20)6-10(14,15)16/h7-8H,1-6H2
InChIKeyCMGYLMJHXNNVJT-UHFFFAOYSA-N
XLogP2.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate (CID 87650543) is [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OC1CCCC(OS(=O)(=O)CC(F)(F)F)C1.
What is the InChIKey of [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is CMGYLMJHXNNVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6O6S2/c11-9(12,13)5-23(17,18)21-7-2-1-3-8(4-7)22-24(19,20)6-10(14,15)16/h7-8H,1-6H2.
What are the key properties of [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate?
[3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 408.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroethylsulfonyloxy)cyclohexyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 87650543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).