About 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid
3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid (PubChem CID 154992702) has the molecular formula C34H24O13S3
and a molecular weight of 736.75 g/mol. Its IUPAC name is 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid.
Molecular Properties
| Compound Name | 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid |
|---|
| PubChem CID | 154992702 |
|---|
| Molecular Formula | C34H24O13S3 |
|---|
| Molecular Weight | 736.75 g/mol |
|---|
| Exact Mass | 736.04 |
|---|
| IUPAC Name | 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid |
|---|
| SMILES | CC(=O)Oc1cc(-c2cc3cccc(CC(=O)Oc4ccc(S(=O)(=O)O)c5ccccc45)c3cc2S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2c1 |
|---|
| InChI | InChI=1S/C34H24O13S3/c1-19(35)46-23-13-22-9-10-24(48(37,38)39)17-28(22)29(16-23)30-14-20-5-4-6-21(27(20)18-33(30)50(43,44)45)15-34(36)47-31-11-12-32(49(40,41)42)26-8-3-2-7-25(26)31/h2-14,16-18H,15H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45) |
|---|
| InChIKey | ZYEGAPQWYICCSE-UHFFFAOYSA-N |
|---|
| XLogP | 5.63 |
|---|
| TPSA | 215.71 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 736.75 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid 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-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
The IUPAC name of 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid (CID 154992702) is 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid is CC(=O)Oc1cc(-c2cc3cccc(CC(=O)Oc4ccc(S(=O)(=O)O)c5ccccc45)c3cc2S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2c1.
What is the InChIKey of 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
The InChIKey is ZYEGAPQWYICCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O13S3/c1-19(35)46-23-13-22-9-10-24(48(37,38)39)17-28(22)29(16-23)30-14-20-5-4-6-21(27(20)18-33(30)50(43,44)45)15-34(36)47-31-11-12-32(49(40,41)42)26-8-3-2-7-25(26)31/h2-14,16-18H,15H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45).
What are the key properties of 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid has a molecular weight of 736.75 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyloxy-7-sulfonaphthalen-1-yl)-8-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 154992702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).