(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium

C125H139F9O7S6+6 — CID 159322533

IUPAC(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium
SMILESCCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C33H35O3S.C31H39O2S.C20H12F3OS.C16H16F3OS.C13H10F3S.C12H27S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3/h4-13,22-25H,14-19H2,1-3H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-12H;4-10H,1-3H3;1-10H;4-12H2,1-3H3/q6*+1
InChIKeyLDYIEEFANMOTKW-UHFFFAOYSA-N
MW2116.86 g/mol
LogP36.55
Rot. Bonds33

About (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium

(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium (PubChem CID 159322533) has the molecular formula C125H139F9O7S6+6 and a molecular weight of 2116.86 g/mol. Its IUPAC name is (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium.

Molecular Properties

Compound Name(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium
PubChem CID159322533
Molecular FormulaC125H139F9O7S6+6
Molecular Weight2116.86 g/mol
Exact Mass2114.87
IUPAC Name(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium
SMILESCCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C33H35O3S.C31H39O2S.C20H12F3OS.C16H16F3OS.C13H10F3S.C12H27S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3/h4-13,22-25H,14-19H2,1-3H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-12H;4-10H,1-3H3;1-10H;4-12H2,1-3H3/q6*+1
InChIKeyLDYIEEFANMOTKW-UHFFFAOYSA-N
XLogP36.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002116.86
LogP ≤ 536.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium
CID 157107074
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157165917
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157283911
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157318279
Bis(3,5-difluorophenyl)-phenylsulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]acetyl]oxyphenyl]-diphenylsulfanium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 157451993
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-2,3-dihydro-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-2,3-dihydro-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157518008
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157809677
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;5-(4-hexoxy-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;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157813243
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157943685
2,2-Difluoropropyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 157989723
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158055082
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylphenyl]dibenzothiophen-5-ium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158065447

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
The IUPAC name of (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium (CID 159322533) is (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium.
What is the SMILES notation for (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
The canonical SMILES for (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium is CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.FC(F)(F)[S+](c1ccccc1)c1ccccc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
The InChIKey is LDYIEEFANMOTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O3S.C31H39O2S.C20H12F3OS.C16H16F3OS.C13H10F3S.C12H27S/c1-20-12-26(37-29-10-6-4-8-27(29)28-9-5-7-11-30(28)37)13-21(2)32(20)35-19-31(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22;1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3/h4-13,22-25H,14-19H2,1-3H3;11-16,18-21,23-24H,4-10,17,22H2,1-3H3;1-12H;4-10H,1-3H3;1-10H;4-12H2,1-3H3/q6*+1.
What are the key properties of (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium?
(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium has a molecular weight of 2116.86 g/mol, XLogP of 36.55, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one;tributylsulfanium is sourced from PubChem (CID 159322533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).