[3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate

C15H15F9O9S3 — CID 18785326

IUPAC[3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate
SMILESCC(C(F)(F)F)S(=O)(=O)Oc1ccc(OS(=O)(=O)C(C)C(F)(F)F)c(OS(=O)(=O)C(C)C(F)(F)F)c1
InChIInChI=1S/C15H15F9O9S3/c1-7(13(16,17)18)34(25,26)31-10-4-5-11(32-35(27,28)8(2)14(19,20)21)12(6-10)33-36(29,30)9(3)15(22,23)24/h4-9H,1-3H3
InChIKeyAFVRYMNHGNTVOC-UHFFFAOYSA-N
MW606.46 g/mol
LogP3.66
Rot. Bonds9

About [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate

[3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate (PubChem CID 18785326) has the molecular formula C15H15F9O9S3 and a molecular weight of 606.46 g/mol. Its IUPAC name is [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate.

Molecular Properties

Compound Name[3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate
PubChem CID18785326
Molecular FormulaC15H15F9O9S3
Molecular Weight606.46 g/mol
Exact Mass605.97
IUPAC Name[3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate
SMILESCC(C(F)(F)F)S(=O)(=O)Oc1ccc(OS(=O)(=O)C(C)C(F)(F)F)c(OS(=O)(=O)C(C)C(F)(F)F)c1
InChIInChI=1S/C15H15F9O9S3/c1-7(13(16,17)18)34(25,26)31-10-4-5-11(32-35(27,28)8(2)14(19,20)21)12(6-10)33-36(29,30)9(3)15(22,23)24/h4-9H,1-3H3
InChIKeyAFVRYMNHGNTVOC-UHFFFAOYSA-N
XLogP3.66
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.46
LogP ≤ 53.66
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(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate?
The IUPAC name of [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate (CID 18785326) is [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate.
What is the SMILES notation for [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate?
The canonical SMILES for [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate is CC(C(F)(F)F)S(=O)(=O)Oc1ccc(OS(=O)(=O)C(C)C(F)(F)F)c(OS(=O)(=O)C(C)C(F)(F)F)c1.
What is the InChIKey of [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate?
The InChIKey is AFVRYMNHGNTVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9O9S3/c1-7(13(16,17)18)34(25,26)31-10-4-5-11(32-35(27,28)8(2)14(19,20)21)12(6-10)33-36(29,30)9(3)15(22,23)24/h4-9H,1-3H3.
What are the key properties of [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate?
[3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate has a molecular weight of 606.46 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate is sourced from PubChem (CID 18785326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).