[4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate

C15H8Br2F6O6S2 — CID 87942451

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1ccc(Br)cc1C(F)(F)F)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H8Br2F6O6S2/c16-8-1-3-12(10(5-8)14(18,19)20)30(24,25)28-7-29-31(26,27)13-4-2-9(17)6-11(13)15(21,22)23/h1-6H,7H2
InChIKeyYIZIUVRHCVIKLB-UHFFFAOYSA-N
MW622.15 g/mol
LogP5.32
Rot. Bonds6

About [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate

[4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate (PubChem CID 87942451) has the molecular formula C15H8Br2F6O6S2 and a molecular weight of 622.15 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate
PubChem CID87942451
Molecular FormulaC15H8Br2F6O6S2
Molecular Weight622.15 g/mol
Exact Mass619.80
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1ccc(Br)cc1C(F)(F)F)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H8Br2F6O6S2/c16-8-1-3-12(10(5-8)14(18,19)20)30(24,25)28-7-29-31(26,27)13-4-2-9(17)6-11(13)15(21,22)23/h1-6H,7H2
InChIKeyYIZIUVRHCVIKLB-UHFFFAOYSA-N
XLogP5.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate (CID 87942451) is [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate is O=S(=O)(OCOS(=O)(=O)c1ccc(Br)cc1C(F)(F)F)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is YIZIUVRHCVIKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2F6O6S2/c16-8-1-3-12(10(5-8)14(18,19)20)30(24,25)28-7-29-31(26,27)13-4-2-9(17)6-11(13)15(21,22)23/h1-6H,7H2.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate?
[4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 622.15 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87942451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).