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

C15H10F6O6S2 — CID 87942465

IUPAC[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F6O6S2/c16-14(17,18)10-5-1-3-7-12(10)28(22,23)26-9-27-29(24,25)13-8-4-2-6-11(13)15(19,20)21/h1-8H,9H2
InChIKeyAGMLQIBIURQWDO-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.79
Rot. Bonds6

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

[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate (PubChem CID 87942465) has the molecular formula C15H10F6O6S2 and a molecular weight of 464.36 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
PubChem CID87942465
Molecular FormulaC15H10F6O6S2
Molecular Weight464.36 g/mol
Exact Mass463.98
IUPAC Name[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCOS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F6O6S2/c16-14(17,18)10-5-1-3-7-12(10)28(22,23)26-9-27-29(24,25)13-8-4-2-6-11(13)15(19,20)21/h1-8H,9H2
InChIKeyAGMLQIBIURQWDO-UHFFFAOYSA-N
XLogP3.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.79
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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Related Compounds

3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
CID 86761982
2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate
CID 166570781
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 78786931
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 22593433
(2,2-diphenylhydrazinyl) 2-(trifluoromethyl)benzenesulfonate
CID 151842769
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862
ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
2-[[2-(trifluoromethyl)phenyl]sulfonylamino]oxyacetic acid
CID 60661367
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate (CID 87942465) is [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate is O=S(=O)(OCOS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is AGMLQIBIURQWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O6S2/c16-14(17,18)10-5-1-3-7-12(10)28(22,23)26-9-27-29(24,25)13-8-4-2-6-11(13)15(19,20)21/h1-8H,9H2.
What are the key properties of [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate?
[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 464.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87942465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).