About 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene
2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene (PubChem CID 70667610) has the molecular formula C42H38Cl2O6S2
and a molecular weight of 773.80 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene.
Molecular Properties
| Compound Name | 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene |
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| PubChem CID | 70667610 |
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| Molecular Formula | C42H38Cl2O6S2 |
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| Molecular Weight | 773.80 g/mol |
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| Exact Mass | 772.15 |
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| IUPAC Name | 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene |
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| SMILES | CCC(C)(Cl)c1ccc(S(=O)(=O)c2ccc(Oc3ccc4cc(OC(C)(CC)c5ccc(S(=O)(=O)c6ccc(Cl)cc6)cc5)ccc4c3)cc2)cc1 |
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| InChI | InChI=1S/C42H38Cl2O6S2/c1-5-41(3,44)31-9-19-37(20-10-31)52(47,48)40-25-17-34(18-26-40)49-35-15-7-30-28-36(16-8-29(30)27-35)50-42(4,6-2)32-11-21-38(22-12-32)51(45,46)39-23-13-33(43)14-24-39/h7-28H,5-6H2,1-4H3 |
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| InChIKey | RKTGWBLRWKEVRB-UHFFFAOYSA-N |
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| XLogP | 11.52 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 773.80 |
| LogP ≤ 5 | 11.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene?
The IUPAC name of 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene (CID 70667610) is 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene.
What is the SMILES notation for 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene?
The canonical SMILES for 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene is CCC(C)(Cl)c1ccc(S(=O)(=O)c2ccc(Oc3ccc4cc(OC(C)(CC)c5ccc(S(=O)(=O)c6ccc(Cl)cc6)cc5)ccc4c3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene?
The InChIKey is RKTGWBLRWKEVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl2O6S2/c1-5-41(3,44)31-9-19-37(20-10-31)52(47,48)40-25-17-34(18-26-40)49-35-15-7-30-28-36(16-8-29(30)27-35)50-42(4,6-2)32-11-21-38(22-12-32)51(45,46)39-23-13-33(43)14-24-39/h7-28H,5-6H2,1-4H3.
What are the key properties of 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene?
2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene has a molecular weight of 773.80 g/mol, XLogP of 11.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene is sourced from PubChem (CID 70667610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).