(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

C28H33F3O5S2 — CID 22901783

IUPAC(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H33O2S.CHF3O3S/c1-20-8-14-23(15-9-20)30(24-16-10-21(11-17-24)28-26(2,3)4)25-18-12-22(13-19-25)29-27(5,6)7;2-1(3,4)8(5,6)7/h8-19H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyURBCKNBCHKZZIZ-UHFFFAOYSA-M
MW570.70 g/mol
LogP7.50
Rot. Bonds5

About (4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 22901783) 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]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID22901783
Molecular FormulaC28H33F3O5S2
Molecular Weight570.70 g/mol
Exact Mass570.17
IUPAC Name(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H33O2S.CHF3O3S/c1-20-8-14-23(15-9-20)30(24-16-10-21(11-17-24)28-26(2,3)4)25-18-12-22(13-19-25)29-27(5,6)7;2-1(3,4)8(5,6)7/h8-19H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyURBCKNBCHKZZIZ-UHFFFAOYSA-M
XLogP7.50
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'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]sulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 22901783) is (4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate is Cc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is URBCKNBCHKZZIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33O2S.CHF3O3S/c1-20-8-14-23(15-9-20)30(24-16-10-21(11-17-24)28-26(2,3)4)25-18-12-22(13-19-25)29-27(5,6)7;2-1(3,4)8(5,6)7/h8-19H,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 570.70 g/mol, XLogP of 7.50, 5 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]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).