About 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene
2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene (PubChem CID 70868153) has the molecular formula C41H36Cl2O6S2
and a molecular weight of 759.77 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene.
Molecular Properties
| Compound Name | 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene |
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| PubChem CID | 70868153 |
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| Molecular Formula | C41H36Cl2O6S2 |
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| Molecular Weight | 759.77 g/mol |
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| Exact Mass | 758.13 |
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| IUPAC Name | 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene |
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| SMILES | CCC(C)(Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)Cl)cc4)cc3)ccc2c1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C41H36Cl2O6S2/c1-5-41(4,31-10-20-37(21-11-31)50(44,45)38-22-12-32(42)13-23-38)49-35-15-7-28-26-34(14-6-29(28)27-35)48-33-16-24-39(25-17-33)51(46,47)36-18-8-30(9-19-36)40(2,3)43/h6-27H,5H2,1-4H3 |
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| InChIKey | YNTFJMVOKZPMDB-UHFFFAOYSA-N |
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| XLogP | 11.13 |
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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 | 11 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 759.77 |
| LogP ≤ 5 | 11.13 |
| 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-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene (CID 70868153) is 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene is CCC(C)(Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)Cl)cc4)cc3)ccc2c1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
The InChIKey is YNTFJMVOKZPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36Cl2O6S2/c1-5-41(4,31-10-20-37(21-11-31)50(44,45)38-22-12-32(42)13-23-38)49-35-15-7-28-26-34(14-6-29(28)27-35)48-33-16-24-39(25-17-33)51(46,47)36-18-8-30(9-19-36)40(2,3)43/h6-27H,5H2,1-4H3.
What are the key properties of 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene has a molecular weight of 759.77 g/mol, XLogP of 11.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene is sourced from PubChem (CID 70868153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).