[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C9H3F9O9S3 — CID 19421193

IUPAC[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3F9O9S3/c10-7(11,12)28(19,20)25-4-1-5(26-29(21,22)8(13,14)15)3-6(2-4)27-30(23,24)9(16,17)18/h1-3H
InChIKeyBSDVKOXGJMVMKN-UHFFFAOYSA-N
MW522.30 g/mol
LogP2.37
Rot. Bonds6

About [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 19421193) has the molecular formula C9H3F9O9S3 and a molecular weight of 522.30 g/mol. Its IUPAC name is [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID19421193
Molecular FormulaC9H3F9O9S3
Molecular Weight522.30 g/mol
Exact Mass521.88
IUPAC Name[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3F9O9S3/c10-7(11,12)28(19,20)25-4-1-5(26-29(21,22)8(13,14)15)3-6(2-4)27-30(23,24)9(16,17)18/h1-3H
InChIKeyBSDVKOXGJMVMKN-UHFFFAOYSA-N
XLogP2.37
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
CID 122583120
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate
CID 22933110
(4-bromo-3,5-dimethylphenyl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161390368
(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
CID 174416516
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 19421193) is [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is BSDVKOXGJMVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F9O9S3/c10-7(11,12)28(19,20)25-4-1-5(26-29(21,22)8(13,14)15)3-6(2-4)27-30(23,24)9(16,17)18/h1-3H.
What are the key properties of [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 522.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 19421193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).