2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran

C37H26O3S2 — CID 129199524

IUPAC2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran
SMILESCc1ccc(S(=O)(=O)Sc2ccc(-c3ccc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)cc3)cc2)cc1
InChIInChI=1S/C37H26O3S2/c1-25-9-20-33(21-10-25)42(38,39)41-32-18-15-27(16-19-32)26-11-13-28(14-12-26)29-5-4-6-30(23-29)31-17-22-37-35(24-31)34-7-2-3-8-36(34)40-37/h2-24H,1H3
InChIKeyNUKNRUWESZEBHL-UHFFFAOYSA-N
MW582.75 g/mol
LogP10.38
Rot. Bonds6

About 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran

2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran (PubChem CID 129199524) has the molecular formula C37H26O3S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran.

Molecular Properties

Compound Name2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran
PubChem CID129199524
Molecular FormulaC37H26O3S2
Molecular Weight582.75 g/mol
Exact Mass582.13
IUPAC Name2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran
SMILESCc1ccc(S(=O)(=O)Sc2ccc(-c3ccc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)cc3)cc2)cc1
InChIInChI=1S/C37H26O3S2/c1-25-9-20-33(21-10-25)42(38,39)41-32-18-15-27(16-19-32)26-11-13-28(14-12-26)29-5-4-6-30(23-29)31-17-22-37-35(24-31)34-7-2-3-8-36(34)40-37/h2-24H,1H3
InChIKeyNUKNRUWESZEBHL-UHFFFAOYSA-N
XLogP10.38
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran
CID 139319264
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(N-(4-dibenzofuran-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022088
[4-[4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenyl]-trimethylsilane
CID 171056465
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
ethane;2-(3-methylphenyl)-8-phenyldibenzofuran
CID 143904784
6-[3-(3-triphenylen-2-ylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163594432
2-(2-methylphenyl)dibenzofuran
CID 118188503
2-[3-(4-phenylphenyl)phenyl]-8-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118349959
6-methyl-2-[3-(6-methyldibenzofuran-2-yl)phenyl]dibenzofuran;2-methyl-8-[2-(3-methylphenyl)dibenzofuran-4-yl]dibenzofuran;2-methyl-8-[4-(3-methylphenyl)dibenzofuran-2-yl]dibenzofuran
CID 161457454
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837493
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138729915
4-[3-[3-[3-dibenzofuran-2-yl-5-[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 155116790

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran?
The IUPAC name of 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran (CID 129199524) is 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran.
What is the SMILES notation for 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran?
The canonical SMILES for 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran is Cc1ccc(S(=O)(=O)Sc2ccc(-c3ccc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)cc3)cc2)cc1.
What is the InChIKey of 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran?
The InChIKey is NUKNRUWESZEBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26O3S2/c1-25-9-20-33(21-10-25)42(38,39)41-32-18-15-27(16-19-32)26-11-13-28(14-12-26)29-5-4-6-30(23-29)31-17-22-37-35(24-31)34-7-2-3-8-36(34)40-37/h2-24H,1H3.
What are the key properties of 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran?
2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran has a molecular weight of 582.75 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran is sourced from PubChem (CID 129199524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).