[3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate

C12H9F9O9S3 — CID 19421199

IUPAC[3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)F)c(OS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C12H9F9O9S3/c13-10(14,15)4-31(22,23)28-7-1-2-8(29-32(24,25)5-11(16,17)18)9(3-7)30-33(26,27)6-12(19,20)21/h1-3H,4-6H2
InChIKeyWSPZJXZZEJNSDS-UHFFFAOYSA-N
MW564.38 g/mol
LogP2.50
Rot. Bonds9

About [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate

[3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 19421199) has the molecular formula C12H9F9O9S3 and a molecular weight of 564.38 g/mol. Its IUPAC name is [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
PubChem CID19421199
Molecular FormulaC12H9F9O9S3
Molecular Weight564.38 g/mol
Exact Mass563.93
IUPAC Name[3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)F)c(OS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C12H9F9O9S3/c13-10(14,15)4-31(22,23)28-7-1-2-8(29-32(24,25)5-11(16,17)18)9(3-7)30-33(26,27)6-12(19,20)21/h1-3H,4-6H2
InChIKeyWSPZJXZZEJNSDS-UHFFFAOYSA-N
XLogP2.50
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate (CID 19421199) is [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [3,4-bis(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)c(OS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is WSPZJXZZEJNSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9O9S3/c13-10(14,15)4-31(22,23)28-7-1-2-8(29-32(24,25)5-11(16,17)18)9(3-7)30-33(26,27)6-12(19,20)21/h1-3H,4-6H2.
What are the key properties of [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
[3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 564.38 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 19421199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).