4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium

C154H209F14O39S5+5 — CID 159643098

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium (PubChem CID 159643098) has the molecular formula C154H209F14O39S5+5 and a molecular weight of 3110.63 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
• PubChem CID: 159643098
• Molecular Formula: C154H209F14O39S5+5
• Molecular Weight: 3110.63 g/mol
• Exact Mass: 3108.27
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CCOCCOc1ccc([S+]2CCOCC2)cc1.CCOCCOc1ccc([S+]2CCOCC2)cc1.COc1ccc([S+]2CCOCC2)cc1.Cc1ccc([S+]2CCOCC2)cc1
• InChI: InChI=1S/C20H24F6O6.3C18H24F2O6.C16H20F2O5.2C14H21O3S.C14H21OS.C11H15O2S.C11H15OS/c1-16(21,22)14(27)29-2-3-30-15(28)17-6-11-4-12(7-17)20(13(5-11)8-17)31-9-18(23,24)19(25,26)10-32-20;3*1-16(19,20)14(21)23-2-3-24-15(22)17-8-11-6-12(9-17)18(13(7-11)10-17)25-4-5-26-18;1-15(17,18)13(20)22-2-3-23-14(21)16-6-9-4-10(7-16)12(19)11(5-9)8-16;2*1-2-15-7-8-17-13-3-5-14(6-4-13)18-11-9-16-10-12-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-12-10-2-4-11(5-3-10)14-8-6-13-7-9-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h11-13H,2-10H2,1H3;3*11-13H,2-10H2,1H3;9-11H,2-8H2,1H3;2*3-6H,2,7-12H2,1H3;4-7H,8-11H2,1-3H3;2-5H,6-9H2,1H3;2-5H,6-9H2,1H3/q;;;;;5*+1
• InChIKey: MQPLTSJQJKLZGT-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 446.21 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3110.63
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium (CID 159643098) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium.

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CCOCCOc1ccc([S+]2CCOCC2)cc1.CCOCCOc1ccc([S+]2CCOCC2)cc1.COc1ccc([S+]2CCOCC2)cc1.Cc1ccc([S+]2CCOCC2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium?

The InChIKey is MQPLTSJQJKLZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6O6.3C18H24F2O6.C16H20F2O5.2C14H21O3S.C14H21OS.C11H15O2S.C11H15OS/c1-16(21,22)14(27)29-2-3-30-15(28)17-6-11-4-12(7-17)20(13(5-11)8-17)31-9-18(23,24)19(25,26)10-32-20;3*1-16(19,20)14(21)23-2-3-24-15(22)17-8-11-6-12(9-17)18(13(7-11)10-17)25-4-5-26-18;1-15(17,18)13(20)22-2-3-23-14(21)16-6-9-4-10(7-16)12(19)11(5-9)8-16;2*1-2-15-7-8-17-13-3-5-14(6-4-13)18-11-9-16-10-12-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-12-10-2-4-11(5-3-10)14-8-6-13-7-9-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h11-13H,2-10H2,1H3;3*11-13H,2-10H2,1H3;9-11H,2-8H2,1H3;2*3-6H,2,7-12H2,1H3;4-7H,8-11H2,1-3H3;2-5H,6-9H2,1H3;2-5H,6-9H2,1H3/q;;;;;5*+1.

What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium has a molecular weight of 3110.63 g/mol, XLogP of 23.50, 41 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;tris(2-(2,2-difluoropropanoyloxy)ethyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;bis(4-[4-(2-ethoxyethoxy)phenyl]-1,4-oxathian-4-ium);4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium is sourced from PubChem (CID 159643098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).