[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate

C23H23F3O4S2 — CID 15766607

IUPAC[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23F3O4S2/c1-22(2,3)29-18-14-16-21(17-15-18)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-32(27,28)23(24,25)26/h4-17H,1-3H3
InChIKeyOAUZXDMFBRIILQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.93
Rot. Bonds6

About [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 15766607) has the molecular formula C23H23F3O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID15766607
Molecular FormulaC23H23F3O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23F3O4S2/c1-22(2,3)29-18-14-16-21(17-15-18)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-32(27,28)23(24,25)26/h4-17H,1-3H3
InChIKeyOAUZXDMFBRIILQ-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (CID 15766607) is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is OAUZXDMFBRIILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O4S2/c1-22(2,3)29-18-14-16-21(17-15-18)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-32(27,28)23(24,25)26/h4-17H,1-3H3.
What are the key properties of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 484.56 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15766607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).