[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C7H8Br2F6O6S2 — CID 22760250

IUPAC[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(CBr)(CBr)COS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8Br2F6O6S2/c8-1-5(2-9,3-20-22(16,17)6(10,11)12)4-21-23(18,19)7(13,14)15/h1-4H2
InChIKeyPQTZTRRVPHDVAX-UHFFFAOYSA-N
MW526.07 g/mol
LogP2.49
Rot. Bonds8

About [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 22760250) has the molecular formula C7H8Br2F6O6S2 and a molecular weight of 526.07 g/mol. Its IUPAC name is [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID22760250
Molecular FormulaC7H8Br2F6O6S2
Molecular Weight526.07 g/mol
Exact Mass523.80
IUPAC Name[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(CBr)(CBr)COS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8Br2F6O6S2/c8-1-5(2-9,3-20-22(16,17)6(10,11)12)4-21-23(18,19)7(13,14)15/h1-4H2
InChIKeyPQTZTRRVPHDVAX-UHFFFAOYSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.07
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 22760250) is [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is O=S(=O)(OCC(CBr)(CBr)COS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is PQTZTRRVPHDVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2F6O6S2/c8-1-5(2-9,3-20-22(16,17)6(10,11)12)4-21-23(18,19)7(13,14)15/h1-4H2.
What are the key properties of [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 526.07 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 22760250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).