3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran

C25H18O3S2 — CID 139319264

IUPAC3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran
SMILESCc1ccc(S(=O)(=O)Sc2ccc3c(c2)oc2cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C25H18O3S2/c1-17-7-11-21(12-8-17)30(26,27)29-20-10-14-23-22-13-9-19(18-5-3-2-4-6-18)15-24(22)28-25(23)16-20/h2-16H,1H3
InChIKeyLEILWXZLIYKYMK-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.04
Rot. Bonds4

About 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran

3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran (PubChem CID 139319264) has the molecular formula C25H18O3S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran
PubChem CID139319264
Molecular FormulaC25H18O3S2
Molecular Weight430.55 g/mol
Exact Mass430.07
IUPAC Name3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran
SMILESCc1ccc(S(=O)(=O)Sc2ccc3c(c2)oc2cc(-c4ccccc4)ccc23)cc1
InChIInChI=1S/C25H18O3S2/c1-17-7-11-21(12-8-17)30(26,27)29-20-10-14-23-22-13-9-19(18-5-3-2-4-6-18)15-24(22)28-25(23)16-20/h2-16H,1H3
InChIKeyLEILWXZLIYKYMK-UHFFFAOYSA-N
XLogP7.04
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.04
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

2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran
CID 129199524
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
3-(3-methylphenyl)dibenzofuran
CID 70924364
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
2-phenyl-4-(4-phenylphenyl)-6-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 166952902
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651
2-methyl-7-phenylxanthen-9-one
CID 123326805
3,4-dimethyl-7-phenyldibenzofuran
CID 167687602
N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine
CID 177432416
7,19-bis(3-methyl-10-phenylanthracen-9-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 153303329
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran?
The IUPAC name of 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran (CID 139319264) is 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran?
The canonical SMILES for 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran is Cc1ccc(S(=O)(=O)Sc2ccc3c(c2)oc2cc(-c4ccccc4)ccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran?
The InChIKey is LEILWXZLIYKYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3S2/c1-17-7-11-21(12-8-17)30(26,27)29-20-10-14-23-22-13-9-19(18-5-3-2-4-6-18)15-24(22)28-25(23)16-20/h2-16H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran?
3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran has a molecular weight of 430.55 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran is sourced from PubChem (CID 139319264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).