[4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C16H7F9O10S3 — CID 21259830

IUPAC[4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H7F9O10S3/c17-14(18,19)36(27,28)33-10-7-6-9(11(26)8-4-2-1-3-5-8)12(34-37(29,30)15(20,21)22)13(10)35-38(31,32)16(23,24)25/h1-7H
InChIKeyAOIJMHJDYWIXDH-UHFFFAOYSA-N
MW626.41 g/mol
LogP3.60
Rot. Bonds8

About [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 21259830) has the molecular formula C16H7F9O10S3 and a molecular weight of 626.41 g/mol. Its IUPAC name is [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID21259830
Molecular FormulaC16H7F9O10S3
Molecular Weight626.41 g/mol
Exact Mass625.91
IUPAC Name[4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H7F9O10S3/c17-14(18,19)36(27,28)33-10-7-6-9(11(26)8-4-2-1-3-5-8)12(34-37(29,30)15(20,21)22)13(10)35-38(31,32)16(23,24)25/h1-7H
InChIKeyAOIJMHJDYWIXDH-UHFFFAOYSA-N
XLogP3.60
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 21259830) is [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is AOIJMHJDYWIXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F9O10S3/c17-14(18,19)36(27,28)33-10-7-6-9(11(26)8-4-2-1-3-5-8)12(34-37(29,30)15(20,21)22)13(10)35-38(31,32)16(23,24)25/h1-7H.
What are the key properties of [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 626.41 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyl-2,3-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 21259830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).