1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

C116H99F3O6S7+6 — CID 159555950

IUPAC1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.CS(=O)(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H29OS.C20H12F3OS.C20H15O3S2.C18H13OS.C18H19S.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)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;1-25(22,23)15-12-10-14(11-13-15)24-18-8-4-2-6-16(18)20(21)17-7-3-5-9-19(17)24;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;2-13H,1H3;1-13H;4-13H,1-3H3;1-11H/q6*+1
InChIKeyMFZKLUZAJKJQCG-UHFFFAOYSA-N
MW1870.52 g/mol
LogP34.25
Rot. Bonds13

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (PubChem CID 159555950) has the molecular formula C116H99F3O6S7+6 and a molecular weight of 1870.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
PubChem CID159555950
Molecular FormulaC116H99F3O6S7+6
Molecular Weight1870.52 g/mol
Exact Mass1868.54
IUPAC Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.CS(=O)(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H29OS.C20H12F3OS.C20H15O3S2.C18H13OS.C18H19S.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)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;1-25(22,23)15-12-10-14(11-13-15)24-18-8-4-2-6-16(18)20(21)17-7-3-5-9-19(17)24;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;2-13H,1H3;1-13H;4-13H,1-3H3;1-11H/q6*+1
InChIKeyMFZKLUZAJKJQCG-UHFFFAOYSA-N
XLogP34.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001870.52
LogP ≤ 534.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one with MolForge

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Related Compounds

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-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
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;4-tert-butylbenzoate;(4-tert-butylphenyl)-diphenylsulfanium;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate)
CID 157550170
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-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;bis(2,4,6-tricyclohexylbenzenesulfonate);triphenylsulfanium
CID 157983872
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
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;5-phenyldibenzothiophen-5-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158287507
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158318423
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158644253
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;1-phenyl-1-benzothiophen-1-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158645461
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 158994319

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (CID 159555950) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.CS(=O)(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The InChIKey is MFZKLUZAJKJQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29OS.C20H12F3OS.C20H15O3S2.C18H13OS.C18H19S.C14H11S/c1-4-5-6-11-16-27-26-19(2)17-21(18-20(26)3)28-24-14-9-7-12-22(24)23-13-8-10-15-25(23)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;1-25(22,23)15-12-10-14(11-13-15)24-18-8-4-2-6-16(18)20(21)17-7-3-5-9-19(17)24;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h7-10,12-15,17-18H,4-6,11,16H2,1-3H3;1-12H;2-13H,1H3;1-13H;4-13H,1-3H3;1-11H/q6*+1.
What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one has a molecular weight of 1870.52 g/mol, XLogP of 34.25, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 159555950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).