[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C9H6F6O6S2 — CID 87426255

IUPAC[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6F6O6S2/c1-5-2-6(20-22(16,17)8(10,11)12)4-7(3-5)21-23(18,19)9(13,14)15/h2-4H,1H3
InChIKeyVTFJWRAPYHOZGP-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.45
Rot. Bonds4

About [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 87426255) has the molecular formula C9H6F6O6S2 and a molecular weight of 388.26 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID87426255
Molecular FormulaC9H6F6O6S2
Molecular Weight388.26 g/mol
Exact Mass387.95
IUPAC Name[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6F6O6S2/c1-5-2-6(20-22(16,17)8(10,11)12)4-7(3-5)21-23(18,19)9(13,14)15/h2-4H,1H3
InChIKeyVTFJWRAPYHOZGP-UHFFFAOYSA-N
XLogP2.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
(4-bromo-3,5-dimethylphenyl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161390368
[3,5-dimethyl-4-(1,3,5-trimethylpyridin-1-ium-4-yl)phenyl] trifluoromethanesulfonate
CID 58731389
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate
CID 22933110
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
CID 174416516
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 87426255) is [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is VTFJWRAPYHOZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O6S2/c1-5-2-6(20-22(16,17)8(10,11)12)4-7(3-5)21-23(18,19)9(13,14)15/h2-4H,1H3.
What are the key properties of [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 388.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87426255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).