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

C12H9F9O9S3 — CID 19421173

IUPAC[2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1cccc(OS(=O)(=O)CC(F)(F)F)c1OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H9F9O9S3/c13-10(14,15)4-31(22,23)28-7-2-1-3-8(29-32(24,25)5-11(16,17)18)9(7)30-33(26,27)6-12(19,20)21/h1-3H,4-6H2
InChIKeyWWVZOQKQUNINNS-UHFFFAOYSA-N
MW564.38 g/mol
LogP2.50
Rot. Bonds9

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

[2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 19421173) has the molecular formula C12H9F9O9S3 and a molecular weight of 564.38 g/mol. Its IUPAC name is [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
PubChem CID19421173
Molecular FormulaC12H9F9O9S3
Molecular Weight564.38 g/mol
Exact Mass563.93
IUPAC Name[2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1cccc(OS(=O)(=O)CC(F)(F)F)c1OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H9F9O9S3/c13-10(14,15)4-31(22,23)28-7-2-1-3-8(29-32(24,25)5-11(16,17)18)9(7)30-33(26,27)6-12(19,20)21/h1-3H,4-6H2
InChIKeyWWVZOQKQUNINNS-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 [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate (CID 19421173) is [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)Oc1cccc(OS(=O)(=O)CC(F)(F)F)c1OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is WWVZOQKQUNINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9O9S3/c13-10(14,15)4-31(22,23)28-7-2-1-3-8(29-32(24,25)5-11(16,17)18)9(7)30-33(26,27)6-12(19,20)21/h1-3H,4-6H2.
What are the key properties of [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate?
[2,3-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 [2,3-bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 19421173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).