4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium

C74H90F14O11S2+2 — CID 158089359

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium (PubChem CID 158089359) has the molecular formula C74H90F14O11S2+2 and a molecular weight of 1485.63 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium
• PubChem CID: 158089359
• Molecular Formula: C74H90F14O11S2+2
• Molecular Weight: 1485.63 g/mol
• Exact Mass: 1484.57
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C21H27F7O5.C18H15S.C14H21OS/c2*1-3-31-16(30)20(21(26,27)28,32-5-4-19(24,25)17(2,22)23)33-15(29)18-9-12-6-13(10-18)8-14(7-12)11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*12-14H,3-11H2,1-2H3;1-15H;4-7H,8-11H2,1-3H3/q;;2*+1
• InChIKey: FNXGKNFUVADCQF-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.63
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium (CID 158089359) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium.

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium?

The InChIKey is FNXGKNFUVADCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27F7O5.C18H15S.C14H21OS/c2*1-3-31-16(30)20(21(26,27)28,32-5-4-19(24,25)17(2,22)23)33-15(29)18-9-12-6-13(10-18)8-14(7-12)11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*12-14H,3-11H2,1-2H3;1-15H;4-7H,8-11H2,1-3H3/q;;2*+1.

What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium has a molecular weight of 1485.63 g/mol, XLogP of 18.30, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);triphenylsulfanium is sourced from PubChem (CID 158089359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).