bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate

C33H35F3O4S2 — CID 87574721

IUPACbis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(O)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C26H30OS.C7H5F3O3S/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h7-18H,1-6H3;1-4H,(H,11,12,13)
InChIKeyWCJOPXCKJNMJKC-UHFFFAOYSA-N
MW616.77 g/mol
LogP8.69
Rot. Bonds4

About bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate

bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 87574721) has the molecular formula C33H35F3O4S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID87574721
Molecular FormulaC33H35F3O4S2
Molecular Weight616.77 g/mol
Exact Mass616.19
IUPAC Namebis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(O)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C26H30OS.C7H5F3O3S/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h7-18H,1-6H3;1-4H,(H,11,12,13)
InChIKeyWCJOPXCKJNMJKC-UHFFFAOYSA-N
XLogP8.69
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate (CID 87574721) is bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate is CC(C)(C)c1ccc([S+](c2ccc(O)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is WCJOPXCKJNMJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30OS.C7H5F3O3S/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h7-18H,1-6H3;1-4H,(H,11,12,13).
What are the key properties of bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 616.77 g/mol, XLogP of 8.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87574721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).