[4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium

C106H101O4S5+5 — CID 159222143

IUPAC[4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCOC3C4CC5CC(C4)CC3C5)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31O2S.C21H21OS.C19H17OS.C19H17S.C18H15S/c1-3-7-26(8-4-1)32(27-9-5-2-6-10-27)28-13-11-25(12-14-28)30-20-31-29-23-16-21-15-22(18-23)19-24(29)17-21;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-14,21-24,29H,15-20H2;4-15H,1-3H3;2-15H,1H3;2-15H,1H3;1-15H/q5*+1
InChIKeyKRVDVLJGIYVZGD-UHFFFAOYSA-N
MW1599.30 g/mol
LogP27.03
Rot. Bonds21

About [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium

[4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 159222143) has the molecular formula C106H101O4S5+5 and a molecular weight of 1599.30 g/mol. Its IUPAC name is [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

Compound Name[4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
PubChem CID159222143
Molecular FormulaC106H101O4S5+5
Molecular Weight1599.30 g/mol
Exact Mass1597.63
IUPAC Name[4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCOC3C4CC5CC(C4)CC3C5)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31O2S.C21H21OS.C19H17OS.C19H17S.C18H15S/c1-3-7-26(8-4-1)32(27-9-5-2-6-10-27)28-13-11-25(12-14-28)30-20-31-29-23-16-21-15-22(18-23)19-24(29)17-21;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-14,21-24,29H,15-20H2;4-15H,1-3H3;2-15H,1H3;2-15H,1H3;1-15H/q5*+1
InChIKeyKRVDVLJGIYVZGD-UHFFFAOYSA-N
XLogP27.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001599.30
LogP ≤ 527.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium with MolForge

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Related Compounds

bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
CID 158714693
[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
[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
CID 160521492
[4-(methoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 164717649
[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
CID 159906477
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
1-[4-(2-adamantyloxymethoxy)phenyl]-1-benzothiophen-1-ium
CID 153282801
5-[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 160872936
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 158926356
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 159442033
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
The IUPAC name of [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (CID 159222143) is [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium.
What is the SMILES notation for [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
The canonical SMILES for [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCOC3C4CC5CC(C4)CC3C5)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
The InChIKey is KRVDVLJGIYVZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31O2S.C21H21OS.C19H17OS.C19H17S.C18H15S/c1-3-7-26(8-4-1)32(27-9-5-2-6-10-27)28-13-11-25(12-14-28)30-20-31-29-23-16-21-15-22(18-23)19-24(29)17-21;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-14,21-24,29H,15-20H2;4-15H,1-3H3;2-15H,1H3;2-15H,1H3;1-15H/q5*+1.
What are the key properties of [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
[4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1599.30 g/mol, XLogP of 27.03, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyloxymethoxy)phenyl]-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 159222143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).