[2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate

C12H3F15O9S3 — CID 19350389

IUPAC[2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)F)c1OS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F15O9S3/c13-7(14,15)10(22,23)37(28,29)34-4-2-1-3-5(35-38(30,31)11(24,25)8(16,17)18)6(4)36-39(32,33)12(26,27)9(19,20)21/h1-3H
InChIKeyRPFJJDOFAJHWOZ-UHFFFAOYSA-N
MW672.32 g/mol
LogP4.28
Rot. Bonds9

About [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate

[2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 19350389) has the molecular formula C12H3F15O9S3 and a molecular weight of 672.32 g/mol. Its IUPAC name is [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID19350389
Molecular FormulaC12H3F15O9S3
Molecular Weight672.32 g/mol
Exact Mass671.87
IUPAC Name[2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)F)c1OS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F15O9S3/c13-7(14,15)10(22,23)37(28,29)34-4-2-1-3-5(35-38(30,31)11(24,25)8(16,17)18)6(4)36-39(32,33)12(26,27)9(19,20)21/h1-3H
InChIKeyRPFJJDOFAJHWOZ-UHFFFAOYSA-N
XLogP4.28
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate (CID 19350389) is [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate is O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)C(F)(F)F)c1OS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is RPFJJDOFAJHWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F15O9S3/c13-7(14,15)10(22,23)37(28,29)34-4-2-1-3-5(35-38(30,31)11(24,25)8(16,17)18)6(4)36-39(32,33)12(26,27)9(19,20)21/h1-3H.
What are the key properties of [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate?
[2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 672.32 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 19350389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).