[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C33H35F3O5S2 — CID 22057172

IUPAC[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31O2S.C7H5F3O3S/c1-25(2,3)27-20-17-21(28-26(4,5)6)19-24(18-20)29(22-13-9-7-10-14-22)23-15-11-8-12-16-23;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h7-19H,1-6H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyYDEGKTYQYNYBKL-UHFFFAOYSA-M
MW632.77 g/mol
LogP8.75
Rot. Bonds6

About [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22057172) has the molecular formula C33H35F3O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22057172
Molecular FormulaC33H35F3O5S2
Molecular Weight632.77 g/mol
Exact Mass632.19
IUPAC Name[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31O2S.C7H5F3O3S/c1-25(2,3)27-20-17-21(28-26(4,5)6)19-24(18-20)29(22-13-9-7-10-14-22)23-15-11-8-12-16-23;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h7-19H,1-6H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyYDEGKTYQYNYBKL-UHFFFAOYSA-M
XLogP8.75
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 58.75
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22057172) is [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is CC(C)(C)Oc1cc(OC(C)(C)C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is YDEGKTYQYNYBKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31O2S.C7H5F3O3S/c1-25(2,3)27-20-17-21(28-26(4,5)6)19-24(18-20)29(22-13-9-7-10-14-22)23-15-11-8-12-16-23;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h7-19H,1-6H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 632.77 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).