About 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid
4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid (PubChem CID 126556482) has the molecular formula C34H24O13S3
and a molecular weight of 736.75 g/mol. Its IUPAC name is 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid.
Molecular Properties
| Compound Name | 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid |
|---|
| PubChem CID | 126556482 |
|---|
| Molecular Formula | C34H24O13S3 |
|---|
| Molecular Weight | 736.75 g/mol |
|---|
| Exact Mass | 736.04 |
|---|
| IUPAC Name | 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid |
|---|
| SMILES | CC(=O)Oc1cc(-c2cc(S(=O)(=O)O)cc3cc(CC(=O)Oc4ccc(S(=O)(=O)O)c5ccccc45)ccc23)c2cc(S(=O)(=O)O)ccc2c1 |
|---|
| InChI | InChI=1S/C34H24O13S3/c1-19(35)46-23-14-21-7-8-24(48(37,38)39)17-29(21)30(16-23)31-18-25(49(40,41)42)15-22-12-20(6-9-26(22)31)13-34(36)47-32-10-11-33(50(43,44)45)28-5-3-2-4-27(28)32/h2-12,14-18H,13H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45) |
|---|
| InChIKey | DWPCIMXWMJLYBW-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 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[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 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid (CID 126556482) is 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid is CC(=O)Oc1cc(-c2cc(S(=O)(=O)O)cc3cc(CC(=O)Oc4ccc(S(=O)(=O)O)c5ccccc45)ccc23)c2cc(S(=O)(=O)O)ccc2c1.
What is the InChIKey of 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
The InChIKey is DWPCIMXWMJLYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O13S3/c1-19(35)46-23-14-21-7-8-24(48(37,38)39)17-29(21)30(16-23)31-18-25(49(40,41)42)15-22-12-20(6-9-26(22)31)13-34(36)47-32-10-11-33(50(43,44)45)28-5-3-2-4-27(28)32/h2-12,14-18H,13H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45).
What are the key properties of 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid?
4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[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 4-(3-acetyloxy-7-sulfonaphthalen-1-yl)-7-[2-oxo-2-(4-sulfonaphthalen-1-yl)oxyethyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 126556482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).