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

C37H41F3O5S2 — CID 87572956

IUPACbis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESC=COCCOc1ccc([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/c1-8-31-21-22-32-25-13-19-28(20-14-25)33(26-15-9-23(10-16-26)29(2,3)4)27-17-11-24(12-18-27)30(5,6)7;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h8-20H,1,21-22H2,2-7H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyIKJUAXINEGOCEP-UHFFFAOYSA-M
MW686.86 g/mol
LogP9.53
Rot. Bonds9

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

bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 87572956) has the molecular formula C37H41F3O5S2 and a molecular weight of 686.86 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID87572956
Molecular FormulaC37H41F3O5S2
Molecular Weight686.86 g/mol
Exact Mass686.23
IUPAC Namebis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESC=COCCOc1ccc([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/c1-8-31-21-22-32-25-13-19-28(20-14-25)33(26-15-9-23(10-16-26)29(2,3)4)27-17-11-24(12-18-27)30(5,6)7;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h8-20H,1,21-22H2,2-7H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyIKJUAXINEGOCEP-UHFFFAOYSA-M
XLogP9.53
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
CID 157351843
bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium
CID 59319783
bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]phosphane
CID 151425397
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate
CID 22057498
2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
CID 158500629
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
1-[2-(4-tert-butylphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112972906
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
N-[2-(4-ethoxyphenoxy)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 30366264

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate (CID 87572956) is bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate is C=COCCOc1ccc([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-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is IKJUAXINEGOCEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37O2S.C7H5F3O3S/c1-8-31-21-22-32-25-13-19-28(20-14-25)33(26-15-9-23(10-16-26)29(2,3)4)27-17-11-24(12-18-27)30(5,6)7;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h8-20H,1,21-22H2,2-7H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate?
bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 686.86 g/mol, XLogP of 9.53, 9 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-(2-ethenoxyethoxy)phenyl]sulfanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87572956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).