5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium

C85H81NO12S4 — CID 161328065

About 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium

5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 161328065) has the molecular formula C85H81NO12S4 and a molecular weight of 1436.85 g/mol. Its IUPAC name is 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

• Compound Name: 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium
• PubChem CID: 161328065
• Molecular Formula: C85H81NO12S4
• Molecular Weight: 1436.85 g/mol
• Exact Mass: 1435.46
• IUPAC Name: 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium
• SMILES: CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3cccnc23)cc1.CCC(C)c1ccc(OCC(=O)Oc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H25S.C22H22O6S.C21H21NO6S.C18H15S/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-3-15(2)16-10-12-17(13-11-16)27-14-22(23)28-20-8-4-7-19-18(20)6-5-9-21(19)29(24,25)26;1-3-14(2)15-6-8-16(9-7-15)27-13-20(23)28-18-10-11-19(29(24,25)26)17-5-4-12-22-21(17)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-3,6-9,12-20H,1,4-5,10-11H2;4-13,15H,3,14H2,1-2H3,(H,24,25,26);4-12,14H,3,13H2,1-2H3,(H,24,25,26);1-15H/q+1;;;+1/p-2
• InChIKey: VLARZWDIDRKLRB-UHFFFAOYSA-L
• XLogP: 19.49
• TPSA: 198.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.85
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium?

The IUPAC name of 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium (CID 161328065) is 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium.

What is the SMILES notation for 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium?

The canonical SMILES for 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium is CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3cccnc23)cc1.CCC(C)c1ccc(OCC(=O)Oc2cccc3c(S(=O)(=O)[O-])cccc23)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium?

The InChIKey is VLARZWDIDRKLRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25S.C22H22O6S.C21H21NO6S.C18H15S/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-3-15(2)16-10-12-17(13-11-16)27-14-22(23)28-20-8-4-7-19-18(20)6-5-9-21(19)29(24,25)26;1-3-14(2)15-6-8-16(9-7-15)27-13-20(23)28-18-10-11-19(29(24,25)26)17-5-4-12-22-21(17)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-3,6-9,12-20H,1,4-5,10-11H2;4-13,15H,3,14H2,1-2H3,(H,24,25,26);4-12,14H,3,13H2,1-2H3,(H,24,25,26);1-15H/q+1;;;+1/p-2.

What are the key properties of 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium?

5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1436.85 g/mol, XLogP of 19.49, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 161328065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).