2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene

C42H38Cl2O6S2 — CID 70667610

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
• PubChem CID: 70667610
• Molecular Formula: C42H38Cl2O6S2
• Molecular Weight: 773.80 g/mol
• Exact Mass: 772.15
• IUPAC Name: 2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene
• SMILES: CCC(C)(Cl)c1ccc(S(=O)(=O)c2ccc(Oc3ccc4cc(OC(C)(CC)c5ccc(S(=O)(=O)c6ccc(Cl)cc6)cc5)ccc4c3)cc2)cc1
• 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
• InChIKey: RKTGWBLRWKEVRB-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).