[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C16H12F6O6S3 — CID 11060281

IUPAC[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(CCSc2ccccc2)c1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12F6O6S3/c17-15(18,19)30(23,24)27-13-8-4-5-11(9-10-29-12-6-2-1-3-7-12)14(13)28-31(25,26)16(20,21)22/h1-8H,9-10H2
InChIKeyVKQRWMGICJJYQD-UHFFFAOYSA-N
MW510.46 g/mol
LogP4.48
Rot. Bonds8

About [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 11060281) has the molecular formula C16H12F6O6S3 and a molecular weight of 510.46 g/mol. Its IUPAC name is [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID11060281
Molecular FormulaC16H12F6O6S3
Molecular Weight510.46 g/mol
Exact Mass509.97
IUPAC Name[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(CCSc2ccccc2)c1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12F6O6S3/c17-15(18,19)30(23,24)27-13-8-4-5-11(9-10-29-12-6-2-1-3-7-12)14(13)28-31(25,26)16(20,21)22/h1-8H,9-10H2
InChIKeyVKQRWMGICJJYQD-UHFFFAOYSA-N
XLogP4.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 11060281) is [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(CCSc2ccccc2)c1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is VKQRWMGICJJYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O6S3/c17-15(18,19)30(23,24)27-13-8-4-5-11(9-10-29-12-6-2-1-3-7-12)14(13)28-31(25,26)16(20,21)22/h1-8H,9-10H2.
What are the key properties of [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 510.46 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11060281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).