[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate

C38H34O8S2 — CID 10101102

IUPAC[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate
SMILESCc1ccc(C2(OS(C)(=O)=O)c3cc4c(cc3OC2c2ccccc2)OC(c2ccccc2)C4(OS(C)(=O)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H34O8S2/c1-25-15-19-29(20-16-25)37(45-47(3,39)40)31-23-32-34(24-33(31)43-35(37)27-11-7-5-8-12-27)44-36(28-13-9-6-10-14-28)38(32,46-48(4,41)42)30-21-17-26(2)18-22-30/h5-24,35-36H,1-4H3
InChIKeyQSULFOQUGDYAAS-UHFFFAOYSA-N
MW682.82 g/mol
LogP7.01
Rot. Bonds8

About [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate

[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate (PubChem CID 10101102) has the molecular formula C38H34O8S2 and a molecular weight of 682.82 g/mol. Its IUPAC name is [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate.

Molecular Properties

Compound Name[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate
PubChem CID10101102
Molecular FormulaC38H34O8S2
Molecular Weight682.82 g/mol
Exact Mass682.17
IUPAC Name[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate
SMILESCc1ccc(C2(OS(C)(=O)=O)c3cc4c(cc3OC2c2ccccc2)OC(c2ccccc2)C4(OS(C)(=O)=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H34O8S2/c1-25-15-19-29(20-16-25)37(45-47(3,39)40)31-23-32-34(24-33(31)43-35(37)27-11-7-5-8-12-27)44-36(28-13-9-6-10-14-28)38(32,46-48(4,41)42)30-21-17-26(2)18-22-30/h5-24,35-36H,1-4H3
InChIKeyQSULFOQUGDYAAS-UHFFFAOYSA-N
XLogP7.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate?
The IUPAC name of [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate (CID 10101102) is [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate.
What is the SMILES notation for [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate?
The canonical SMILES for [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate is Cc1ccc(C2(OS(C)(=O)=O)c3cc4c(cc3OC2c2ccccc2)OC(c2ccccc2)C4(OS(C)(=O)=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate?
The InChIKey is QSULFOQUGDYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O8S2/c1-25-15-19-29(20-16-25)37(45-47(3,39)40)31-23-32-34(24-33(31)43-35(37)27-11-7-5-8-12-27)44-36(28-13-9-6-10-14-28)38(32,46-48(4,41)42)30-21-17-26(2)18-22-30/h5-24,35-36H,1-4H3.
What are the key properties of [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate?
[3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate has a molecular weight of 682.82 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-methylphenyl)-3-methylsulfonyloxy-2,6-diphenyl-2,6-dihydrofuro[3,2-f][1]benzofuran-5-yl] methanesulfonate is sourced from PubChem (CID 10101102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).