bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)

C142H170F26O20S4+4 — CID 157439964

About bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)

bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium) (PubChem CID 157439964) has the molecular formula C142H170F26O20S4+4 and a molecular weight of 2819.12 g/mol. Its IUPAC name is bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)
• PubChem CID: 157439964
• Molecular Formula: C142H170F26O20S4+4
• Molecular Weight: 2819.12 g/mol
• Exact Mass: 2817.07
• IUPAC Name: bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C21H27F7O5.2C18H22F6O4.2C18H15S.2C14H21OS/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;2*1-14(19,20)13(25)26-7-15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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;2*10-12H,2-9H2,1H3;2*1-15H;2*4-7H,8-11H2,1-3H3/q;;;;4*+1
• InChIKey: BRNZKXNKBJAHKS-UHFFFAOYSA-N
• XLogP: 34.13
• TPSA: 231.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2819.12
LogP ≤ 5	34.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)?

The IUPAC name of bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium) (CID 157439964) is bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium).

What is the SMILES notation for bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)?

The canonical SMILES for bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)?

The InChIKey is BRNZKXNKBJAHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27F7O5.2C18H22F6O4.2C18H15S.2C14H21OS/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;2*1-14(19,20)13(25)26-7-15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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;2*10-12H,2-9H2,1H3;2*1-15H;2*4-7H,8-11H2,1-3H3/q;;;;4*+1.

What are the key properties of bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium)?

bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium) has a molecular weight of 2819.12 g/mol, XLogP of 34.13, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);bis((5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium) is sourced from PubChem (CID 157439964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).