4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)

C137H165F8O12S5+5 — CID 159524924

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium) (PubChem CID 159524924) has the molecular formula C137H165F8O12S5+5 and a molecular weight of 2316.13 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)
• PubChem CID: 159524924
• Molecular Formula: C137H165F8O12S5+5
• Molecular Weight: 2316.13 g/mol
• Exact Mass: 2314.07
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C18H15S.2C14H20F2O3.2C14H20F2O2.C14H21OS.C13H19OS/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-11(2)12-3-5-13(6-4-12)15-9-7-14-8-10-15/h3*1-15H;2*9-10,18H,2-8H2,1H3;2*9-11H,2-8H2,1H3;4-7H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3/q3*+1;;;;;2*+1
• InChIKey: MCGPSLHVASLGJN-UHFFFAOYSA-N
• XLogP: 31.99
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.13
LogP ≤ 5	31.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium) (CID 159524924) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium).

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)?

The InChIKey is MCGPSLHVASLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15S.2C14H20F2O3.2C14H20F2O2.C14H21OS.C13H19OS/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-11(2)12-3-5-13(6-4-12)15-9-7-14-8-10-15/h3*1-15H;2*9-10,18H,2-8H2,1H3;2*9-11H,2-8H2,1H3;4-7H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3/q3*+1;;;;;2*+1.

What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium)?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium) has a molecular weight of 2316.13 g/mol, XLogP of 31.99, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);bis(2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate);4-(4-propan-2-ylphenyl)-1,4-oxathian-4-ium;tris(triphenylsulfanium) is sourced from PubChem (CID 159524924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).