[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C28H33F3O5S2 — CID 57264172

IUPAC[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33F3O5S2/c1-20-8-14-23(15-9-20)37(36-38(32,33)28(29,30)31,24-16-10-21(11-17-24)34-26(2,3)4)25-18-12-22(13-19-25)35-27(5,6)7/h8-19H,1-7H3
InChIKeyOHMLRUJHWXSGFW-UHFFFAOYSA-N
MW570.70 g/mol
LogP8.41
Rot. Bonds7

About [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57264172) has the molecular formula C28H33F3O5S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57264172
Molecular FormulaC28H33F3O5S2
Molecular Weight570.70 g/mol
Exact Mass570.17
IUPAC Name[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33F3O5S2/c1-20-8-14-23(15-9-20)37(36-38(32,33)28(29,30)31,24-16-10-21(11-17-24)34-26(2,3)4)25-18-12-22(13-19-25)35-27(5,6)7/h8-19H,1-7H3
InChIKeyOHMLRUJHWXSGFW-UHFFFAOYSA-N
XLogP8.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 57264172) is [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is OHMLRUJHWXSGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O5S2/c1-20-8-14-23(15-9-20)37(36-38(32,33)28(29,30)31,24-16-10-21(11-17-24)34-26(2,3)4)25-18-12-22(13-19-25)35-27(5,6)7/h8-19H,1-7H3.
What are the key properties of [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 570.70 g/mol, XLogP of 8.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57264172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).