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

C103H87O14S8+5 — CID 160505959

IUPAC3-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
SMILESO=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H19O4S.C20H17O4S2.C20H17O3S.C20H17O2S2.C20H17OS2/c24-14-5-15-27-23(26)16-10-12-17(13-11-16)28-20-8-3-1-6-18(20)22(25)19-7-2-4-9-21(19)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;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;21-13-14-23-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)24;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23/h1-4,6-13,24H,5,14-15H2;1-12,21H,13-14H2;2*1-12,21H,13-14H2;1-12,21H,13-14H2/q5*+1
InChIKeyQSKDXNFNCYDJIR-UHFFFAOYSA-N
MW1805.35 g/mol
LogP22.30
Rot. Bonds20

About 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

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 (PubChem CID 160505959) has the molecular formula C103H87O14S8+5 and a molecular weight of 1805.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160505959
Molecular FormulaC103H87O14S8+5
Molecular Weight1805.35 g/mol
Exact Mass1803.38
IUPAC Name3-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
SMILESO=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C23H19O4S.C20H17O4S2.C20H17O3S.C20H17O2S2.C20H17OS2/c24-14-5-15-27-23(26)16-10-12-17(13-11-16)28-20-8-3-1-6-18(20)22(25)19-7-2-4-9-21(19)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;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;21-13-14-23-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)24;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23/h1-4,6-13,24H,5,14-15H2;1-12,21H,13-14H2;2*1-12,21H,13-14H2;1-12,21H,13-14H2/q5*+1
InChIKeyQSKDXNFNCYDJIR-UHFFFAOYSA-N
XLogP22.30
TPSA215.58 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.35
LogP ≤ 522.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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 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 with MolForge

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Related Compounds

10-(4-Methoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one
CID 157084633
10-(4-ethoxyphenyl)phenoxathiin-10-ium;10-(4-methylphenyl)phenoxathiin-10-ium;methyl 4-(9H-thioxanthen-10-ium-10-yl)benzoate;4-phenoxathiin-10-ium-10-ylbenzonitrile;1-(4-phenoxathiin-10-ium-10-ylphenyl)ethanone;5-phenylthianthren-5-ium
CID 157980760
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
5-[4-[2-(2,4,6-Triiodophenoxy)ethoxy]phenyl]thianthren-5-ium;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thianthren-10-ium 5-oxide;10-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]thioxanthen-10-ium-9-one
CID 158013630
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
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
Sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate
CID 159010672
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
Sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate
CID 159520245
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCCCO)c1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.O=S(=O)(CCO)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCOc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCSc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OCCc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is QSKDXNFNCYDJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19O4S.C20H17O4S2.C20H17O3S.C20H17O2S2.C20H17OS2/c24-14-5-15-27-23(26)16-10-12-17(13-11-16)28-20-8-3-1-6-18(20)22(25)19-7-2-4-9-21(19)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;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;21-13-14-23-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)24;21-14-13-15-9-11-16(12-10-15)23-19-7-3-1-5-17(19)22-18-6-2-4-8-20(18)23/h1-4,6-13,24H,5,14-15H2;1-12,21H,13-14H2;2*1-12,21H,13-14H2;1-12,21H,13-14H2/q5*+1.
What are the key properties of 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?
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 has a molecular weight of 1805.35 g/mol, XLogP of 22.30, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160505959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).