bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)

C130H164F8O22S4+4 — CID 158280633

About bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium) (PubChem CID 158280633) has the molecular formula C130H164F8O22S4+4 and a molecular weight of 2358.97 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)
• PubChem CID: 158280633
• Molecular Formula: C130H164F8O22S4+4
• Molecular Weight: 2358.97 g/mol
• Exact Mass: 2357.04
• IUPAC Name: bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 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)OC12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.2C17H24F2O5.2C16H22F2O5.2C14H21OS/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(18,19)9-22-14(21)16-4-10-2-11(5-16)17(12(3-10)6-16)23-8-13(7-20)24-17;2*1-14(17,18)13(20)23-15-4-9-2-10(5-15)16(11(3-9)6-15)21-8-12(7-19)22-16;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*1-15H;2*10-13,20H,2-9H2,1H3;2*9-12,19H,2-8H2,1H3;2*4-7H,8-11H2,1-3H3/q2*+1;;;;;2*+1
• InChIKey: GKDYQVISLPUZJW-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 278.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2358.97
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)?

The IUPAC name of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium) (CID 158280633) is bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium).

What is the SMILES notation for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)?

The canonical SMILES for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 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)OC12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.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(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)?

The InChIKey is GKDYQVISLPUZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.2C17H24F2O5.2C16H22F2O5.2C14H21OS/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(18,19)9-22-14(21)16-4-10-2-11(5-16)17(12(3-10)6-16)23-8-13(7-20)24-17;2*1-14(17,18)13(20)23-15-4-9-2-10(5-15)16(11(3-9)6-15)21-8-12(7-19)22-16;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*1-15H;2*10-13,20H,2-9H2,1H3;2*9-12,19H,2-8H2,1H3;2*4-7H,8-11H2,1-3H3/q2*+1;;;;;2*+1.

What are the key properties of bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium)?

bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium) has a molecular weight of 2358.97 g/mol, XLogP of 23.51, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(triphenylsulfanium) is sourced from PubChem (CID 158280633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).