3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol

C32H22O6S2 — CID 123819802

IUPAC3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol
SMILESO=S1(=O)c2ccccc2C(O)c2ccc(-c3cccc(-c4ccc5c(c4)S(=O)(=O)c4ccccc4C5O)c3)cc21
InChIInChI=1S/C32H22O6S2/c33-31-23-8-1-3-10-27(23)39(35,36)29-17-21(12-14-25(29)31)19-6-5-7-20(16-19)22-13-15-26-30(18-22)40(37,38)28-11-4-2-9-24(28)32(26)34/h1-18,31-34H
InChIKeyBASMREINNQJVGI-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.48
Rot. Bonds2

About 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol

3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol (PubChem CID 123819802) has the molecular formula C32H22O6S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol.

Molecular Properties

Compound Name3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol
PubChem CID123819802
Molecular FormulaC32H22O6S2
Molecular Weight566.66 g/mol
Exact Mass566.09
IUPAC Name3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol
SMILESO=S1(=O)c2ccccc2C(O)c2ccc(-c3cccc(-c4ccc5c(c4)S(=O)(=O)c4ccccc4C5O)c3)cc21
InChIInChI=1S/C32H22O6S2/c33-31-23-8-1-3-10-27(23)39(35,36)29-17-21(12-14-25(29)31)19-6-5-7-20(16-19)22-13-15-26-30(18-22)40(37,38)28-11-4-2-9-24(28)32(26)34/h1-18,31-34H
InChIKeyBASMREINNQJVGI-UHFFFAOYSA-N
XLogP5.48
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol with MolForge

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Related Compounds

3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide
CID 147206172
11-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
CID 153293362
3-phenyl-9H-xanthen-9-ol
CID 15685341
5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide
CID 122485077
11-[3-(3-triphenylen-2-ylphenyl)phenyl]-8λ6,14λ6-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 8,8,14,14-tetraoxide
CID 153293308
2-(3-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 169131798
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
3-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131653
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol?
The IUPAC name of 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol (CID 123819802) is 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol.
What is the SMILES notation for 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol?
The canonical SMILES for 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol is O=S1(=O)c2ccccc2C(O)c2ccc(-c3cccc(-c4ccc5c(c4)S(=O)(=O)c4ccccc4C5O)c3)cc21.
What is the InChIKey of 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol?
The InChIKey is BASMREINNQJVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O6S2/c33-31-23-8-1-3-10-27(23)39(35,36)29-17-21(12-14-25(29)31)19-6-5-7-20(16-19)22-13-15-26-30(18-22)40(37,38)28-11-4-2-9-24(28)32(26)34/h1-18,31-34H.
What are the key properties of 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol?
3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol has a molecular weight of 566.66 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9-hydroxy-10,10-dioxo-9H-thioxanthen-3-yl)phenyl]-10,10-dioxo-9H-thioxanthen-9-ol is sourced from PubChem (CID 123819802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).