[4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate

C10H8F6O6S2 — CID 21102791

IUPAC[4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C10H8F6O6S2/c11-9(12,13)5-23(17,18)21-7-1-2-8(4-3-7)22-24(19,20)6-10(14,15)16/h1-4H,5-6H2
InChIKeyYIOJTAGVCLJNCD-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.23
Rot. Bonds6

About [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate

[4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 21102791) has the molecular formula C10H8F6O6S2 and a molecular weight of 402.29 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
PubChem CID21102791
Molecular FormulaC10H8F6O6S2
Molecular Weight402.29 g/mol
Exact Mass401.97
IUPAC Name[4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C10H8F6O6S2/c11-9(12,13)5-23(17,18)21-7-1-2-8(4-3-7)22-24(19,20)6-10(14,15)16/h1-4H,5-6H2
InChIKeyYIOJTAGVCLJNCD-UHFFFAOYSA-N
XLogP2.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.23
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 [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate (CID 21102791) is [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)F)cc1.
What is the InChIKey of [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is YIOJTAGVCLJNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O6S2/c11-9(12,13)5-23(17,18)21-7-1-2-8(4-3-7)22-24(19,20)6-10(14,15)16/h1-4H,5-6H2.
What are the key properties of [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
[4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 402.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).