(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium

C85H84O3S4+4 — CID 158906179

IUPAC(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C30H39S.C19H17OS.C18H13OS.C18H14OS/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h10-21H,1-9H3;2-15H,1H3;1-13H;1-14H/q3*+1;/p+1
InChIKeyJGBNAEURERUEGR-UHFFFAOYSA-O
MW1281.87 g/mol
LogP22.84
Rot. Bonds11

About (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium

(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium (PubChem CID 158906179) has the molecular formula C85H84O3S4+4 and a molecular weight of 1281.87 g/mol. Its IUPAC name is (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
PubChem CID158906179
Molecular FormulaC85H84O3S4+4
Molecular Weight1281.87 g/mol
Exact Mass1280.53
IUPAC Name(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C30H39S.C19H17OS.C18H13OS.C18H14OS/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h10-21H,1-9H3;2-15H,1H3;1-13H;1-14H/q3*+1;/p+1
InChIKeyJGBNAEURERUEGR-UHFFFAOYSA-O
XLogP22.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.87
LogP ≤ 522.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
benzene-1,2-diol;4-methoxyphenol
CID 70292826
tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
CID 164717697
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 167566716
bis(4-hydroxyphenyl)-phenylsulfanium
CID 14453763
4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
CID 146390169
(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate
CID 156683926
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium (CID 158906179) is (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is JGBNAEURERUEGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39S.C19H17OS.C18H13OS.C18H14OS/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h10-21H,1-9H3;2-15H,1H3;1-13H;1-14H/q3*+1;/p+1.
What are the key properties of (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium?
(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 1281.87 g/mol, XLogP of 22.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 158906179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).