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

C102H87O12S12+5 — CID 158048742

IUPAC3-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
SMILESO=C(OCCCO)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H19O5S2.C20H17O3S3.C20H17O2S2.C20H17OS3.C20H17OS2/c23-14-5-15-27-22(24)16-10-12-17(13-11-16)28-18-6-1-3-8-20(18)29(25,26)21-9-4-2-7-19(21)28;21-13-14-26(22,23)16-11-9-15(10-12-16)25-19-7-3-1-5-17(19)24-18-6-2-4-8-20(18)25;2*21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(18)24;21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23/h1-4,6-13,23H,5,14-15H2;1-12,21H,13-14H2;2*1-12,21H,13-14H2;1-11,14,21H,12-13H2/q5*+1
InChIKeyFJFMEQAHRHAVME-UHFFFAOYSA-N
MW1889.61 g/mol
LogP22.21
Rot. Bonds20

About 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

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 (PubChem CID 158048742) has the molecular formula C102H87O12S12+5 and a molecular weight of 1889.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158048742
Molecular FormulaC102H87O12S12+5
Molecular Weight1889.61 g/mol
Exact Mass1887.28
IUPAC Name3-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
SMILESO=C(OCCCO)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H19O5S2.C20H17O3S3.C20H17O2S2.C20H17OS3.C20H17OS2/c23-14-5-15-27-22(24)16-10-12-17(13-11-16)28-18-6-1-3-8-20(18)29(25,26)21-9-4-2-7-19(21)28;21-13-14-26(22,23)16-11-9-15(10-12-16)25-19-7-3-1-5-17(19)24-18-6-2-4-8-20(18)25;2*21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(18)24;21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23/h1-4,6-13,23H,5,14-15H2;1-12,21H,13-14H2;2*1-12,21H,13-14H2;1-11,14,21H,12-13H2/q5*+1
InChIKeyFJFMEQAHRHAVME-UHFFFAOYSA-N
XLogP22.21
TPSA204.96 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.61
LogP ≤ 522.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[2-(2-Hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
CID 157469768
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-[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
Bis(4-tert-butylphenyl)-[4-[4-(2-methylprop-2-enoyloxy)butanoyloxy]phenyl]sulfanium;2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]ethyl 2-methylprop-2-enoate;2-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]ethyl prop-2-enoate;5-(4-ethenylphenyl)thianthren-5-ium;[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2-methylprop-2-enoate;(4-thianthren-5-ium-5-ylphenyl) propanoate
CID 159362828
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
Disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate
CID 159453985
3-Hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-yl)benzoate;2-(4-phenoxathiin-10-ium-10-ylphenoxy)ethanol;2-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylethanol;2-(4-phenoxathiin-10-ium-10-ylphenyl)sulfonylethanol;2-(4-thianthren-5-ium-5-ylphenyl)ethanol
CID 160505959
3,7-Bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;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;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 160552043
3-Hydroxypropyl 4-(9-oxothioxanthen-10-ium-10-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)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol
CID 160948744
4-[2-(2-Hydroxyethyl)thianthren-5-ium-5-yl]-2,6-dimethylphenol;3-hydroxypropyl 4-(10,10-dioxothianthren-5-ium-5-yl)benzoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfanylethanol;2-(4-thianthren-5-ium-5-ylphenyl)sulfonylethanol
CID 161990910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCCCO)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.OCCc1cccc([S+]2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 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?
The InChIKey is FJFMEQAHRHAVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O5S2.C20H17O3S3.C20H17O2S2.C20H17OS3.C20H17OS2/c23-14-5-15-27-22(24)16-10-12-17(13-11-16)28-18-6-1-3-8-20(18)29(25,26)21-9-4-2-7-19(21)28;21-13-14-26(22,23)16-11-9-15(10-12-16)25-19-7-3-1-5-17(19)24-18-6-2-4-8-20(18)25;2*21-13-14-22-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)23-18-6-2-4-8-20(18)24;21-13-12-15-6-5-7-16(14-15)23-19-10-3-1-8-17(19)22-18-9-2-4-11-20(18)23/h1-4,6-13,23H,5,14-15H2;1-12,21H,13-14H2;2*1-12,21H,13-14H2;1-11,14,21H,12-13H2/q5*+1.
What are the key properties of 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?
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 has a molecular weight of 1889.61 g/mol, XLogP of 22.21, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158048742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).