2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide

C113H94O21S10 — CID 158111786

IUPAC2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide
SMILESCC(=O)[O-].CC(=O)[O-].CCC(=O)[O-].CCOc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=C([O-])c1ccccc1.O=S1(=O)c2ccccc2[S+](c2ccc(CCO)cc2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccc3ccccc3c2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.[OH-]
InChIInChI=1S/C22H15O2S2.2C20H17O3S2.C19H15O2S2.C18H13O2S2.C7H6O2.C3H6O2.2C2H4O2.H2O/c23-26(24)21-11-5-3-9-19(21)25(20-10-4-6-12-22(20)26)18-14-13-16-7-1-2-8-17(16)15-18;21-14-13-15-9-11-16(12-10-15)24-17-5-1-3-7-19(17)25(22,23)20-8-4-2-6-18(20)24;1-2-23-15-11-13-16(14-12-15)24-17-7-3-5-9-19(17)25(21,22)20-10-6-4-8-18(20)24;1-14-10-12-15(13-11-14)22-16-6-2-4-8-18(16)23(20,21)19-9-5-3-7-17(19)22;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;2*1-2(3)4;/h1-15H;1-12,21H,13-14H2;3-14H,2H2,1H3;2-13H,1H3;1-13H;1-5H,(H,8,9);2H2,1H3,(H,4,5);2*1H3,(H,3,4);1H2/q5*+1;;;;;/p-5
InChIKeyJNVLEWYAZNNOKJ-UHFFFAOYSA-I
MW2108.64 g/mol
LogP17.57
Rot. Bonds11

About 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide

2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide (PubChem CID 158111786) has the molecular formula C113H94O21S10 and a molecular weight of 2108.64 g/mol. Its IUPAC name is 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide.

Molecular Properties

Compound Name2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide
PubChem CID158111786
Molecular FormulaC113H94O21S10
Molecular Weight2108.64 g/mol
Exact Mass2106.35
IUPAC Name2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide
SMILESCC(=O)[O-].CC(=O)[O-].CCC(=O)[O-].CCOc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=C([O-])c1ccccc1.O=S1(=O)c2ccccc2[S+](c2ccc(CCO)cc2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccc3ccccc3c2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.[OH-]
InChIInChI=1S/C22H15O2S2.2C20H17O3S2.C19H15O2S2.C18H13O2S2.C7H6O2.C3H6O2.2C2H4O2.H2O/c23-26(24)21-11-5-3-9-19(21)25(20-10-4-6-12-22(20)26)18-14-13-16-7-1-2-8-17(16)15-18;21-14-13-15-9-11-16(12-10-15)24-17-5-1-3-7-19(17)25(22,23)20-8-4-2-6-18(20)24;1-2-23-15-11-13-16(14-12-15)24-17-7-3-5-9-19(17)25(21,22)20-10-6-4-8-18(20)24;1-14-10-12-15(13-11-14)22-16-6-2-4-8-18(16)23(20,21)19-9-5-3-7-17(19)22;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;2*1-2(3)4;/h1-15H;1-12,21H,13-14H2;3-14H,2H2,1H3;2-13H,1H3;1-13H;1-5H,(H,8,9);2H2,1H3,(H,4,5);2*1H3,(H,3,4);1H2/q5*+1;;;;;/p-5
InChIKeyJNVLEWYAZNNOKJ-UHFFFAOYSA-I
XLogP17.57
TPSA390.68 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002108.64
LogP ≤ 517.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide with MolForge

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Related Compounds

2-[Acetyloxy-[2-[4-(4-butoxyphenyl)sulfanyl-3-phenoxysulfonylphenyl]phenyl]methyl]-4-(heptoxymethyl)benzoic acid
CID 140018244
Sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[[3-carboxy-5-(heptoxymethyl)phenyl]-hydroxymethyl]phenyl]benzenesulfonate
CID 140018256
Phenyl 2-(4-butoxyphenyl)sulfanyl-5-[2-[hydroxy-(4-nonanoylphenyl)methyl]phenyl]benzenesulfonate
CID 140018287
3-[Acetyloxy-[2-[4-(4-butoxyphenyl)sulfanyl-3-phenoxysulfonylphenyl]phenyl]methyl]-5-(heptoxymethyl)benzoic acid
CID 140018416
diphenyl-(4-propoxyphenyl)sulfanium;(4-ethoxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 157186751
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-(4-propanoyloxyphenyl)sulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium;diphenyl-(4-prop-2-enoxyphenyl)sulfanium;diphenyl-(4-propoxyphenyl)sulfanium;(4-ethenoxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-(2-methylpropanoyloxy)phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
CID 157362828
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium;diphenyl-(4-prop-2-enoxyphenyl)sulfanium;diphenyl-(4-propoxyphenyl)sulfanium;(4-ethenoxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
CID 157805249
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-(4-propanoyloxyphenyl)sulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium;diphenyl-(4-prop-2-enoxyphenyl)sulfanium;diphenyl-(4-propoxyphenyl)sulfanium;(4-ethenoxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
CID 158001294
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
3-Hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol;2-(3-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
CID 158048742
diphenyl-(4-propoxyphenyl)sulfanium;(4-ethenoxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one
CID 158972889
3-Hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-yl)benzoate;2-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylethanol;2-(4-phenoxathiin-10-ium-10-ylphenyl)sulfonylethanol;2-(3-thianthren-5-ium-5-ylphenyl)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)ethanol
CID 159367963

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide?
The IUPAC name of 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide (CID 158111786) is 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide.
What is the SMILES notation for 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide?
The canonical SMILES for 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide is CC(=O)[O-].CC(=O)[O-].CCC(=O)[O-].CCOc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.Cc1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=C([O-])c1ccccc1.O=S1(=O)c2ccccc2[S+](c2ccc(CCO)cc2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccc3ccccc3c2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.[OH-].
What is the InChIKey of 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide?
The InChIKey is JNVLEWYAZNNOKJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H15O2S2.2C20H17O3S2.C19H15O2S2.C18H13O2S2.C7H6O2.C3H6O2.2C2H4O2.H2O/c23-26(24)21-11-5-3-9-19(21)25(20-10-4-6-12-22(20)26)18-14-13-16-7-1-2-8-17(16)15-18;21-14-13-15-9-11-16(12-10-15)24-17-5-1-3-7-19(17)25(22,23)20-8-4-2-6-18(20)24;1-2-23-15-11-13-16(14-12-15)24-17-7-3-5-9-19(17)25(21,22)20-10-6-4-8-18(20)24;1-14-10-12-15(13-11-14)22-16-6-2-4-8-18(16)23(20,21)19-9-5-3-7-17(19)22;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;2*1-2(3)4;/h1-15H;1-12,21H,13-14H2;3-14H,2H2,1H3;2-13H,1H3;1-13H;1-5H,(H,8,9);2H2,1H3,(H,4,5);2*1H3,(H,3,4);1H2/q5*+1;;;;;/p-5.
What are the key properties of 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide?
2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide has a molecular weight of 2108.64 g/mol, XLogP of 17.57, 11 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]ethanol;10-(4-ethoxyphenyl)thianthren-10-ium 5,5-dioxide;10-(4-methylphenyl)thianthren-10-ium 5,5-dioxide;10-naphthalen-2-ylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5,5-dioxide;propanoate;diacetate;benzoate;hydroxide is sourced from PubChem (CID 158111786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).