[2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate

C12H9F9O9S3 — CID 18415621

IUPAC[2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)C(F)F)c1OS(=O)(=O)C(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C12H9F9O9S3/c13-7(14)10(19)31(22,23)28-4-2-1-3-5(29-32(24,25)11(20)8(15)16)6(4)30-33(26,27)12(21)9(17)18/h1-3,7-12H
InChIKeyBDXXJCGAMTYXOJ-UHFFFAOYSA-N
MW564.38 g/mol
LogP2.49
Rot. Bonds12

About [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate

[2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate (PubChem CID 18415621) has the molecular formula C12H9F9O9S3 and a molecular weight of 564.38 g/mol. Its IUPAC name is [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate
PubChem CID18415621
Molecular FormulaC12H9F9O9S3
Molecular Weight564.38 g/mol
Exact Mass563.93
IUPAC Name[2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)C(F)F)c1OS(=O)(=O)C(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C12H9F9O9S3/c13-7(14)10(19)31(22,23)28-4-2-1-3-5(29-32(24,25)11(20)8(15)16)6(4)30-33(26,27)12(21)9(17)18/h1-3,7-12H
InChIKeyBDXXJCGAMTYXOJ-UHFFFAOYSA-N
XLogP2.49
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.38
LogP ≤ 52.49
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(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate?
The IUPAC name of [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate (CID 18415621) is [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate?
The canonical SMILES for [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate is O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)C(F)F)c1OS(=O)(=O)C(F)C(F)F)C(F)C(F)F.
What is the InChIKey of [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate?
The InChIKey is BDXXJCGAMTYXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9O9S3/c13-7(14)10(19)31(22,23)28-4-2-1-3-5(29-32(24,25)11(20)8(15)16)6(4)30-33(26,27)12(21)9(17)18/h1-3,7-12H.
What are the key properties of [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate?
[2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate has a molecular weight of 564.38 g/mol, XLogP of 2.49, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).