About 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (PubChem CID 158611050) has the molecular formula C36H34Cl2O9S3
and a molecular weight of 777.77 g/mol. Its IUPAC name is 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.
Molecular Properties
| Compound Name | 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate |
|---|
| PubChem CID | 158611050 |
|---|
| Molecular Formula | C36H34Cl2O9S3 |
|---|
| Molecular Weight | 777.77 g/mol |
|---|
| Exact Mass | 776.07 |
|---|
| IUPAC Name | 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate |
|---|
| SMILES | CC(C)OS(=O)(=O)c1c(Cl)ccc2ccccc12.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)(O)c1c(Cl)ccc2ccccc12 |
|---|
| InChI | InChI=1S/C13H13ClO3S.C13H14O3S.C10H7ClO3S/c1-9(2)17-18(15,16)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h3-9H,1-2H3;3-10H,1-2H3;1-6H,(H,12,13,14) |
|---|
| InChIKey | HWVOSTZFDDCBRW-UHFFFAOYSA-N |
|---|
| XLogP | 9.30 |
|---|
| TPSA | 141.11 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 777.77 |
| LogP ≤ 5 | 9.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate 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-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The IUPAC name of 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (CID 158611050) is 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.
What is the SMILES notation for 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The canonical SMILES for 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is CC(C)OS(=O)(=O)c1c(Cl)ccc2ccccc12.CC(C)OS(=O)(=O)c1cccc2ccccc12.O=S(=O)(O)c1c(Cl)ccc2ccccc12.
What is the InChIKey of 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The InChIKey is HWVOSTZFDDCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S.C13H14O3S.C10H7ClO3S/c1-9(2)17-18(15,16)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h3-9H,1-2H3;3-10H,1-2H3;1-6H,(H,12,13,14).
What are the key properties of 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate has a molecular weight of 777.77 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is sourced from PubChem (CID 158611050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).