[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride

C78H71Cl3F12O8S2 — CID 163787142

IUPAC[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride
SMILESCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(Oc3ccc([S+](c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(Oc2ccc([S+](c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C39H35F6O4S.C26H16F6O2S.C13H19ClO2.2ClH/c1-37(28-19-24-18-25(21-28)22-29(37)20-24)49-36(46)23-47-30-6-8-31(9-7-30)48-32-10-16-35(17-11-32)50(33-12-2-26(3-13-33)38(40,41)42)34-14-4-27(5-15-34)39(43,44)45;27-25(28,29)17-1-11-22(12-2-17)35(23-13-3-18(4-14-23)26(30,31)32)24-15-9-21(10-16-24)34-20-7-5-19(33)6-8-20;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h2-17,24-25,28-29H,18-23H2,1H3;1-16H;8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1
InChIKeyCFXPKEDIZVLAQL-UHFFFAOYSA-M
MW1534.89 g/mol
LogP16.06
Rot. Bonds16

About [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride

[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride (PubChem CID 163787142) has the molecular formula C78H71Cl3F12O8S2 and a molecular weight of 1534.89 g/mol. Its IUPAC name is [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride.

Molecular Properties

Compound Name[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride
PubChem CID163787142
Molecular FormulaC78H71Cl3F12O8S2
Molecular Weight1534.89 g/mol
Exact Mass1532.35
IUPAC Name[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride
SMILESCC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(Oc3ccc([S+](c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(Oc2ccc([S+](c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C39H35F6O4S.C26H16F6O2S.C13H19ClO2.2ClH/c1-37(28-19-24-18-25(21-28)22-29(37)20-24)49-36(46)23-47-30-6-8-31(9-7-30)48-32-10-16-35(17-11-32)50(33-12-2-26(3-13-33)38(40,41)42)34-14-4-27(5-15-34)39(43,44)45;27-25(28,29)17-1-11-22(12-2-17)35(23-13-3-18(4-14-23)26(30,31)32)24-15-9-21(10-16-24)34-20-7-5-19(33)6-8-20;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h2-17,24-25,28-29H,18-23H2,1H3;1-16H;8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1
InChIKeyCFXPKEDIZVLAQL-UHFFFAOYSA-M
XLogP16.06
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.89
LogP ≤ 516.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride with MolForge

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Related Compounds

[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
CID 167688186
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
CID 169076981
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162087696
bis([4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);triethylazanium;chloride
CID 167633432

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride?
The IUPAC name of [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride (CID 163787142) is [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride.
What is the SMILES notation for [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride?
The canonical SMILES for [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride is CC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc(Oc3ccc([S+](c4ccc(C(F)(F)F)cc4)c4ccc(C(F)(F)F)cc4)cc3)cc2)C2CC3CC(C2)CC1C3.Oc1ccc(Oc2ccc([S+](c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride?
The InChIKey is CFXPKEDIZVLAQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H35F6O4S.C26H16F6O2S.C13H19ClO2.2ClH/c1-37(28-19-24-18-25(21-28)22-29(37)20-24)49-36(46)23-47-30-6-8-31(9-7-30)48-32-10-16-35(17-11-32)50(33-12-2-26(3-13-33)38(40,41)42)34-14-4-27(5-15-34)39(43,44)45;27-25(28,29)17-1-11-22(12-2-17)35(23-13-3-18(4-14-23)26(30,31)32)24-15-9-21(10-16-24)34-20-7-5-19(33)6-8-20;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;;/h2-17,24-25,28-29H,18-23H2,1H3;1-16H;8-11H,2-7H2,1H3;2*1H/q+1;;;;/p-1.
What are the key properties of [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride?
[4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride has a molecular weight of 1534.89 g/mol, XLogP of 16.06, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenoxy)phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium;dichloride is sourced from PubChem (CID 163787142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).