bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium

C76H68O7S4+4 — CID 159429965

IUPACbis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C18H14O3S.C18H14O2S.C18H14OS/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-17H,1-3H3;1-12H,(H2-,19,20,21);1-13H,(H-,19,20);1-14H/q+1;;;/p+3
InChIKeyLQVYEUKWJPBBKT-UHFFFAOYSA-Q
MW1221.64 g/mol
LogP18.54
Rot. Bonds13

About bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium

bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium (PubChem CID 159429965) has the molecular formula C76H68O7S4+4 and a molecular weight of 1221.64 g/mol. Its IUPAC name is bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium.

Molecular Properties

Compound Namebis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
PubChem CID159429965
Molecular FormulaC76H68O7S4+4
Molecular Weight1221.64 g/mol
Exact Mass1220.38
IUPAC Namebis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23OS.C18H14O3S.C18H14O2S.C18H14OS/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-17H,1-3H3;1-12H,(H2-,19,20,21);1-13H,(H-,19,20);1-14H/q+1;;;/p+3
InChIKeyLQVYEUKWJPBBKT-UHFFFAOYSA-Q
XLogP18.54
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.64
LogP ≤ 518.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-cyclopentyloxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158702887
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
bis(4-hydroxyphenyl)-phenylsulfanium
CID 14453763
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
2-[(2-methylpropan-2-yl)oxy]phenol;4-[(2-methylpropan-2-yl)oxy]phenol
CID 137362821
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium
CID 23373964
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290221
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium?
The IUPAC name of bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium (CID 159429965) is bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium.
What is the SMILES notation for bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium?
The canonical SMILES for bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium?
The InChIKey is LQVYEUKWJPBBKT-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H23OS.C18H14O3S.C18H14O2S.C18H14OS/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h4-17H,1-3H3;1-12H,(H2-,19,20,21);1-13H,(H-,19,20);1-14H/q+1;;;/p+3.
What are the key properties of bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium?
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium has a molecular weight of 1221.64 g/mol, XLogP of 18.54, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium is sourced from PubChem (CID 159429965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).