2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)

C159H183O26S9+3 — CID 159421735

IUPAC2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)
SMILESCC(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)=O)ccc32)cc1.CC(=O)c1ccc2c(c1)c(=O)c1cc(C(C)=O)ccc1[s+]2-c1ccc(C)cc1.CC(=O)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(C(C)(C)C)cc1.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)=O)ccc32)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C25H23O2S.C24H19O3S.C23H17O3S.C22H17O3S.4C16H26O3S.CH4O3S/c1-16(26)17-9-14-23-21(15-17)24(27)20-7-5-6-8-22(20)28(23)19-12-10-18(11-13-19)25(2,3)4;1-14-4-8-19(9-5-14)28-22-10-6-17(15(2)25)12-20(22)24(27)21-13-18(16(3)26)7-11-23(21)28;1-14(24)16-7-10-18(11-8-16)27-21-6-4-3-5-19(21)23(26)20-13-17(15(2)25)9-12-22(20)27;1-14(23)15-7-12-21-19(13-15)22(24)18-5-3-4-6-20(18)26(21)17-10-8-16(25-2)9-11-17;4*1-10(2)13-8-14(11(3)4)16(20-19-18-17-7)15(9-13)12(5)6;1-5(2,3)4/h5-15H,1-4H3;4-13H,1-3H3;3-13H,1-2H3;3-13H,1-2H3;4*8-12H,1-7H3;1H3,(H,2,3,4)/q4*+1;;;;;/p-1
InChIKeyHBXMQVHARJQLME-UHFFFAOYSA-M
MW2798.79 g/mol
LogP44.65
Rot. Bonds39

About 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)

2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene) (PubChem CID 159421735) has the molecular formula C159H183O26S9+3 and a molecular weight of 2798.79 g/mol. Its IUPAC name is 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene).

Molecular Properties

Compound Name2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)
PubChem CID159421735
Molecular FormulaC159H183O26S9+3
Molecular Weight2798.79 g/mol
Exact Mass2796.05
IUPAC Name2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)
SMILESCC(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)=O)ccc32)cc1.CC(=O)c1ccc2c(c1)c(=O)c1cc(C(C)=O)ccc1[s+]2-c1ccc(C)cc1.CC(=O)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(C(C)(C)C)cc1.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)=O)ccc32)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C25H23O2S.C24H19O3S.C23H17O3S.C22H17O3S.4C16H26O3S.CH4O3S/c1-16(26)17-9-14-23-21(15-17)24(27)20-7-5-6-8-22(20)28(23)19-12-10-18(11-13-19)25(2,3)4;1-14-4-8-19(9-5-14)28-22-10-6-17(15(2)25)12-20(22)24(27)21-13-18(16(3)26)7-11-23(21)28;1-14(24)16-7-10-18(11-8-16)27-21-6-4-3-5-19(21)23(26)20-13-17(15(2)25)9-12-22(20)27;1-14(23)15-7-12-21-19(13-15)22(24)18-5-3-4-6-20(18)26(21)17-10-8-16(25-2)9-11-17;4*1-10(2)13-8-14(11(3)4)16(20-19-18-17-7)15(9-13)12(5)6;1-5(2,3)4/h5-15H,1-4H3;4-13H,1-3H3;3-13H,1-2H3;3-13H,1-2H3;4*8-12H,1-7H3;1H3,(H,2,3,4)/q4*+1;;;;;/p-1
InChIKeyHBXMQVHARJQLME-UHFFFAOYSA-M
XLogP44.65
TPSA347.89 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002798.79
LogP ≤ 544.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene) with MolForge

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Related Compounds

1-[8-Acetyl-5-(4-methylphenyl)-10-oxothianthren-5-ium-2-yl]ethanone;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methanesulfonate;1-[8-methoxy-5-(4-methylphenyl)-10,10-dioxothianthren-5-ium-2-yl]ethanone;bis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene);12-(4-methylphenyl)benzo[b]thianthren-12-ium 5,5-dioxide;1-[5-(4-methylphenyl)-10,10-dioxothianthren-5-ium-2-yl]ethanone;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide
CID 157961380
2-Acetyl-5-(4-methylphenyl)benzo[b]thioxanthen-5-ium-12-one;10-(4-tert-butylphenyl)thianthren-10-ium 5-oxide;3,7-dimethyl-10-(4-methylphenyl)thianthren-10-ium 5-oxide;methanesulfonate;bis(1-methoxyperoxysulfanyl-3,5-bis(trifluoromethyl)benzene);bis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene);13-(4-methoxyphenyl)-13-thioniapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaen-2-one;10-phenylthianthren-10-ium 5-oxide
CID 158077609
10-[4-[(4-Ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate
CID 159334733
1-[8-Acetyl-5-(4-methylphenyl)-10-oxothianthren-5-ium-2-yl]ethanone;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide;methanesulfonate;1-[8-methoxy-5-(4-methylphenyl)-10,10-dioxothianthren-5-ium-2-yl]ethanone;bis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene);1-[5-(4-methylphenyl)-10,10-dioxothianthren-5-ium-2-yl]ethanone;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;12-phenylbenzo[b]thianthren-12-ium 5,5-dioxide
CID 160350719
4-tert-butyl-2-[[3-[(5-tert-butyl-2-sulfophenyl)methyl]-6-methoxy-4-oxo-2H-thiochromen-3-yl]methyl]benzenesulfonic acid
CID 87345851
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;10-(4-methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 157377158
2-[1-(3-tert-butylphenyl)ethenyl]-9H-thioxanthene;bis(2-[1-(3-methoxyphenyl)ethenyl]-9H-thioxanthene);2-[1-(3-methylphenyl)ethenyl]-9H-thioxanthene;2-[1-(3-propan-2-yloxyphenyl)ethenyl]-9H-thioxanthene;1-[3-[1-(9H-thioxanthen-2-yl)ethenyl]phenyl]ethanone
CID 157437044
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 157986267
10-[4-[3-[4-(10,10-Dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;10-[4-(3-hydroxypropoxy)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 158008554
2-(Adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159084362
[4-(2-Acetyl-9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;[3,5-bis(fluoromethyl)phenyl]sulfonyloxidanium;[2,6-dimethyl-4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-methylpropanoate;methanesulfonate;bis([4-(9-oxothioxanthen-10-ium-10-yl)phenyl] propanoate);1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
CID 159122766
1-(4-Tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-(4-methylsulfonylphenyl)thioxanthen-10-ium-9-one;1-phenylthian-1-ium
CID 159616242

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)?
The IUPAC name of 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene) (CID 159421735) is 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene).
What is the SMILES notation for 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)?
The canonical SMILES for 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene) is CC(=O)c1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)=O)ccc32)cc1.CC(=O)c1ccc2c(c1)c(=O)c1cc(C(C)=O)ccc1[s+]2-c1ccc(C)cc1.CC(=O)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(C(C)(C)C)cc1.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.COc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(C)=O)ccc32)cc1.CS(=O)(=O)[O-].
What is the InChIKey of 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)?
The InChIKey is HBXMQVHARJQLME-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23O2S.C24H19O3S.C23H17O3S.C22H17O3S.4C16H26O3S.CH4O3S/c1-16(26)17-9-14-23-21(15-17)24(27)20-7-5-6-8-22(20)28(23)19-12-10-18(11-13-19)25(2,3)4;1-14-4-8-19(9-5-14)28-22-10-6-17(15(2)25)12-20(22)24(27)21-13-18(16(3)26)7-11-23(21)28;1-14(24)16-7-10-18(11-8-16)27-21-6-4-3-5-19(21)23(26)20-13-17(15(2)25)9-12-22(20)27;1-14(23)15-7-12-21-19(13-15)22(24)18-5-3-4-6-20(18)26(21)17-10-8-16(25-2)9-11-17;4*1-10(2)13-8-14(11(3)4)16(20-19-18-17-7)15(9-13)12(5)6;1-5(2,3)4/h5-15H,1-4H3;4-13H,1-3H3;3-13H,1-2H3;3-13H,1-2H3;4*8-12H,1-7H3;1H3,(H,2,3,4)/q4*+1;;;;;/p-1.
What are the key properties of 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene)?
2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene) has a molecular weight of 2798.79 g/mol, XLogP of 44.65, 39 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-10-(4-acetylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-tert-butylphenyl)thioxanthen-10-ium-9-one;2-acetyl-10-(4-methoxyphenyl)thioxanthen-10-ium-9-one;2,7-diacetyl-10-(4-methylphenyl)thioxanthen-10-ium-9-one;methanesulfonate;tetrakis(2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene) is sourced from PubChem (CID 159421735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).