About 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (PubChem CID 102103885) has the molecular formula C34H20F2O4S2
and a molecular weight of 594.66 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.
Molecular Properties
| Compound Name | 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione |
|---|
| PubChem CID | 102103885 |
|---|
| Molecular Formula | C34H20F2O4S2 |
|---|
| Molecular Weight | 594.66 g/mol |
|---|
| Exact Mass | 594.08 |
|---|
| IUPAC Name | 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione |
|---|
| SMILES | O=C1C(CSc2ccc(F)cc2)=C(C2=C(CSc3ccc(F)cc3)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 |
|---|
| InChI | InChI=1S/C34H20F2O4S2/c35-19-9-13-21(14-10-19)41-17-27-29(33(39)25-7-3-1-5-23(25)31(27)37)30-28(18-42-22-15-11-20(36)12-16-22)32(38)24-6-2-4-8-26(24)34(30)40/h1-16H,17-18H2 |
|---|
| InChIKey | CAELABCKRXXVPX-UHFFFAOYSA-N |
|---|
| XLogP | 7.60 |
|---|
| TPSA | 68.28 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 594.66 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'} |
|---|
Analyze 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione 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 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (CID 102103885) is 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is O=C1C(CSc2ccc(F)cc2)=C(C2=C(CSc3ccc(F)cc3)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The InChIKey is CAELABCKRXXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F2O4S2/c35-19-9-13-21(14-10-19)41-17-27-29(33(39)25-7-3-1-5-23(25)31(27)37)30-28(18-42-22-15-11-20(36)12-16-22)32(38)24-6-2-4-8-26(24)34(30)40/h1-16H,17-18H2.
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione has a molecular weight of 594.66 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 102103885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).