4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium

C68H80F12O9S2+2 — CID 158396471

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium (PubChem CID 158396471) has the molecular formula C68H80F12O9S2+2 and a molecular weight of 1333.49 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium
• PubChem CID: 158396471
• Molecular Formula: C68H80F12O9S2+2
• Molecular Weight: 1333.49 g/mol
• Exact Mass: 1332.50
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H22F6O4.C18H15S.C14H21OS/c2*1-14(19,20)7-26-13(25)15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;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*10-12H,2-9H2,1H3;1-15H;4-7H,8-11H2,1-3H3/q;;2*+1
• InChIKey: GXPIDMWGPJOCAO-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.49
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium (CID 158396471) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium.

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium?

The InChIKey is GXPIDMWGPJOCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22F6O4.C18H15S.C14H21OS/c2*1-14(19,20)7-26-13(25)15-4-10-2-11(5-15)18(12(3-10)6-15)27-8-16(21,22)17(23,24)9-28-18;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*10-12H,2-9H2,1H3;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(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;bis(2,2-difluoropropyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium has a molecular weight of 1333.49 g/mol, XLogP of 15.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate);triphenylsulfanium is sourced from PubChem (CID 158396471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).