[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate

C20H20F4O6S3 — CID 118432502

IUPAC[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate
SMILESCSc1ccc(C2CC(C)(S(=O)(=O)c3cccc(OS(=O)(=O)C(F)(F)F)c3)CCO2)c(F)c1
InChIInChI=1S/C20H20F4O6S3/c1-19(8-9-29-18(12-19)16-7-6-14(31-2)11-17(16)21)32(25,26)15-5-3-4-13(10-15)30-33(27,28)20(22,23)24/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyITOLOTWNZOXBEF-UHFFFAOYSA-N
MW528.57 g/mol
LogP4.86
Rot. Bonds6

About [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate

[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate (PubChem CID 118432502) has the molecular formula C20H20F4O6S3 and a molecular weight of 528.57 g/mol. Its IUPAC name is [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate
PubChem CID118432502
Molecular FormulaC20H20F4O6S3
Molecular Weight528.57 g/mol
Exact Mass528.04
IUPAC Name[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate
SMILESCSc1ccc(C2CC(C)(S(=O)(=O)c3cccc(OS(=O)(=O)C(F)(F)F)c3)CCO2)c(F)c1
InChIInChI=1S/C20H20F4O6S3/c1-19(8-9-29-18(12-19)16-7-6-14(31-2)11-17(16)21)32(25,26)15-5-3-4-13(10-15)30-33(27,28)20(22,23)24/h3-7,10-11,18H,8-9,12H2,1-2H3
InChIKeyITOLOTWNZOXBEF-UHFFFAOYSA-N
XLogP4.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.86
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-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate (CID 118432502) is [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate is CSc1ccc(C2CC(C)(S(=O)(=O)c3cccc(OS(=O)(=O)C(F)(F)F)c3)CCO2)c(F)c1.
What is the InChIKey of [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate?
The InChIKey is ITOLOTWNZOXBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O6S3/c1-19(8-9-29-18(12-19)16-7-6-14(31-2)11-17(16)21)32(25,26)15-5-3-4-13(10-15)30-33(27,28)20(22,23)24/h3-7,10-11,18H,8-9,12H2,1-2H3.
What are the key properties of [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate?
[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate has a molecular weight of 528.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 118432502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).