[2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium

C42H31O4S4+ — CID 164708052

IUPAC[2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium
SMILESCc1ccc(C)c([S+](c2ccc3sc4ccccc4c(=O)c3c2)c2cc(C)c(S(=O)(=O)c3ccc4sc5ccccc5c(=O)c4c3)cc2C)c1
InChIInChI=1S/C42H31O4S4/c1-24-13-14-25(2)38(19-24)49(28-15-17-36-32(22-28)41(43)30-9-5-7-11-34(30)47-36)39-20-27(4)40(21-26(39)3)50(45,46)29-16-18-37-33(23-29)42(44)31-10-6-8-12-35(31)48-37/h5-23H,1-4H3/q+1
InChIKeyOBEZRQGZIRGVII-UHFFFAOYSA-N
MW727.97 g/mol
LogP10.30
Rot. Bonds5

About [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium

[2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium (PubChem CID 164708052) has the molecular formula C42H31O4S4+ and a molecular weight of 727.97 g/mol. Its IUPAC name is [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium.

Molecular Properties

Compound Name[2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium
PubChem CID164708052
Molecular FormulaC42H31O4S4+
Molecular Weight727.97 g/mol
Exact Mass727.11
IUPAC Name[2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium
SMILESCc1ccc(C)c([S+](c2ccc3sc4ccccc4c(=O)c3c2)c2cc(C)c(S(=O)(=O)c3ccc4sc5ccccc5c(=O)c4c3)cc2C)c1
InChIInChI=1S/C42H31O4S4/c1-24-13-14-25(2)38(19-24)49(28-15-17-36-32(22-28)41(43)30-9-5-7-11-34(30)47-36)39-20-27(4)40(21-26(39)3)50(45,46)29-16-18-37-33(23-29)42(44)31-10-6-8-12-35(31)48-37/h5-23H,1-4H3/q+1
InChIKeyOBEZRQGZIRGVII-UHFFFAOYSA-N
XLogP10.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.97
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylthioxanthen-9-one
CID 15593710
(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
CID 87202897
2-(2,5-dimethylphenyl)sulfinylthioxanthen-9-one
CID 154642403
dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate
CID 172972765
2-chlorothioxanthen-9-one;9,10-dimethylanthracene
CID 158085285
[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium
CID 163555269
(4-methylphenyl)-(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;[4-[(9-oxo-4a,9a-dihydrothioxanthen-2-yl)sulfanyl]phenyl]-bis[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;(9-oxothioxanthen-2-yl)-bis[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-phenylsulfanium;(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(2,4,6-trimethylphenyl)sulfanium;tris(9-oxothioxanthen-2-yl)sulfanium
CID 158694768
1-methyl-4-(4-methylphenyl)sulfonylnaphthalene
CID 71080006
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
2-nitrothioxanthen-9-one
CID 12754955
4-triphenylen-2-ylsulfonyldibenzothiophene
CID 163774217
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
The IUPAC name of [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium (CID 164708052) is [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium.
What is the SMILES notation for [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
The canonical SMILES for [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium is Cc1ccc(C)c([S+](c2ccc3sc4ccccc4c(=O)c3c2)c2cc(C)c(S(=O)(=O)c3ccc4sc5ccccc5c(=O)c4c3)cc2C)c1.
What is the InChIKey of [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
The InChIKey is OBEZRQGZIRGVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31O4S4/c1-24-13-14-25(2)38(19-24)49(28-15-17-36-32(22-28)41(43)30-9-5-7-11-34(30)47-36)39-20-27(4)40(21-26(39)3)50(45,46)29-16-18-37-33(23-29)42(44)31-10-6-8-12-35(31)48-37/h5-23H,1-4H3/q+1.
What are the key properties of [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
[2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium has a molecular weight of 727.97 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(9-oxothioxanthen-2-yl)sulfonylphenyl]-(2,5-dimethylphenyl)-(9-oxothioxanthen-2-yl)sulfanium is sourced from PubChem (CID 164708052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).