4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium

C175H175F2O15S13+11 — CID 160703461

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium (PubChem CID 160703461) has the molecular formula C175H175F2O15S13+11 and a molecular weight of 2973.18 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
• PubChem CID: 160703461
• Molecular Formula: C175H175F2O15S13+11
• Molecular Weight: 2973.18 g/mol
• Exact Mass: 2969.92
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
• SMILES: CC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C1c2ccccc2-c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccccc2)c2ccccc21.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1
• InChI: InChI=1S/C28H23O2S.C18H12FOS.C18H12FS.C18H13O2S2.C18H13OS2.C14H14O2S.C14H21O2S.C14H21OS.C13H19OS.C10H12O2S.C10H13OS/c29-28(27-23-13-5-1-9-19(23)20-10-2-6-14-24(20)27)30-25-15-16-26(31-17-7-8-18-31)22-12-4-3-11-21(22)25;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;19-21-17-12-6-4-10-15(17)20(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-10-8-11(2)13(12(3)9-10)15-6-4-14-5-7-15;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-6,9-16,27H,7-8,17-18H2;1-12H;1-12H;1-13H;1-13H;1-6H,7-10H2;4-7H,8-11H2,1-3H3;4-7H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;1-4H,5-8H2;1-5H,6-9H2/q5*+1;;3*+1;;+1/p+2
• InChIKey: RQXLSHBOXLBDFV-UHFFFAOYSA-P
• XLogP: 39.54
• TPSA: 191.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2973.18
LogP ≤ 5	39.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium (CID 160703461) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium.

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium is CC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.Fc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C1c2ccccc2-c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1c2ccccc2[S+](c2ccccc2)c2ccccc21.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

The InChIKey is RQXLSHBOXLBDFV-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H23O2S.C18H12FOS.C18H12FS.C18H13O2S2.C18H13OS2.C14H14O2S.C14H21O2S.C14H21OS.C13H19OS.C10H12O2S.C10H13OS/c29-28(27-23-13-5-1-9-19(23)20-10-2-6-14-24(20)27)30-25-15-16-26(31-17-7-8-18-31)22-12-4-3-11-21(22)25;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;19-21-17-12-6-4-10-15(17)20(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-10-8-11(2)13(12(3)9-10)15-6-4-14-5-7-15;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-6,9-16,27H,7-8,17-18H2;1-12H;1-12H;1-13H;1-13H;1-6H,7-10H2;4-7H,8-11H2,1-3H3;4-7H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;1-4H,5-8H2;1-5H,6-9H2/q5*+1;;3*+1;;+1/p+2.

What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium has a molecular weight of 2973.18 g/mol, XLogP of 39.54, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9H-fluorene-9-carboxylate;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium is sourced from PubChem (CID 160703461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).