1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione

C26H14Cl2O3S2 — CID 70349400

IUPAC1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(Sc3ccc(Cl)cc3)ccc(Sc3ccc(Cl)cc3)c21
InChIInChI=1S/C26H14Cl2O3S2/c27-14-4-8-16(9-5-14)32-20-12-13-21(33-17-10-6-15(28)7-11-17)24-23(20)25(30)18-2-1-3-19(29)22(18)26(24)31/h1-13,29H
InChIKeyZFXSSTWOOKZTCK-UHFFFAOYSA-N
MW509.44 g/mol
LogP7.78
Rot. Bonds4

About 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione

1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione (PubChem CID 70349400) has the molecular formula C26H14Cl2O3S2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione
PubChem CID70349400
Molecular FormulaC26H14Cl2O3S2
Molecular Weight509.44 g/mol
Exact Mass507.98
IUPAC Name1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(Sc3ccc(Cl)cc3)ccc(Sc3ccc(Cl)cc3)c21
InChIInChI=1S/C26H14Cl2O3S2/c27-14-4-8-16(9-5-14)32-20-12-13-21(33-17-10-6-15(28)7-11-17)24-23(20)25(30)18-2-1-3-19(29)22(18)26(24)31/h1-13,29H
InChIKeyZFXSSTWOOKZTCK-UHFFFAOYSA-N
XLogP7.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
CID 6481295
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
5-chloro-2-(4-chlorophenyl)sulfanylphenol
CID 21430256
CID 158452185
CID 158452185
1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione
CID 70542073
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 89229492
2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
CID 164609710
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione
CID 22759183

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione?
The IUPAC name of 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione (CID 70349400) is 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(Sc3ccc(Cl)cc3)ccc(Sc3ccc(Cl)cc3)c21.
What is the InChIKey of 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione?
The InChIKey is ZFXSSTWOOKZTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl2O3S2/c27-14-4-8-16(9-5-14)32-20-12-13-21(33-17-10-6-15(28)7-11-17)24-23(20)25(30)18-2-1-3-19(29)22(18)26(24)31/h1-13,29H.
What are the key properties of 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione?
1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione has a molecular weight of 509.44 g/mol, XLogP of 7.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-chlorophenyl)sulfanyl]-5-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 70349400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).