bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate

C37H41F3O5S2 — CID 87572954

IUPACbis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESC=COC(C)Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C30H37O2S.C7H5F3O3S/c1-9-31-22(2)32-25-14-20-28(21-15-25)33(26-16-10-23(11-17-26)29(3,4)5)27-18-12-24(13-19-27)30(6,7)8;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h9-22H,1H2,2-8H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyHWTYZPUIOITSGN-UHFFFAOYSA-M
MW686.86 g/mol
LogP9.87
Rot. Bonds8

About bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate

bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 87572954) has the molecular formula C37H41F3O5S2 and a molecular weight of 686.86 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID87572954
Molecular FormulaC37H41F3O5S2
Molecular Weight686.86 g/mol
Exact Mass686.23
IUPAC Namebis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESC=COC(C)Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C30H37O2S.C7H5F3O3S/c1-9-31-22(2)32-25-14-20-28(21-15-25)33(26-16-10-23(11-17-26)29(3,4)5)27-18-12-24(13-19-27)30(6,7)8;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h9-22H,1H2,2-8H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyHWTYZPUIOITSGN-UHFFFAOYSA-M
XLogP9.87
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate (CID 87572954) is bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate is C=COC(C)Oc1ccc([S+](c2ccc(C(C)(C)C)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-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is HWTYZPUIOITSGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37O2S.C7H5F3O3S/c1-9-31-22(2)32-25-14-20-28(21-15-25)33(26-16-10-23(11-17-26)29(3,4)5)27-18-12-24(13-19-27)30(6,7)8;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h9-22H,1H2,2-8H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 686.86 g/mol, XLogP of 9.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-(1-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87572954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).