1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)

C64H53F20N3O13S9 — CID 158605758

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium) (PubChem CID 158605758) has the molecular formula C64H53F20N3O13S9 and a molecular weight of 1740.70 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)
• PubChem CID: 158605758
• Molecular Formula: C64H53F20N3O13S9
• Molecular Weight: 1740.70 g/mol
• Exact Mass: 1739.07
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)
• SMILES: CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C1(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H23OS.2C18H15S.C4F8NO4S2.2C3F6NO4S2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6)2(7,8)4(11,12)19(16,17)13-18(14,15)3(1,9)10;2*4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*1-15H;;;/q3*+1;3*-1
• InChIKey: HWEWAKPCOUOKSG-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 256.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.70
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium) (CID 158605758) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium).

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium) is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C1(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)?

The InChIKey is HWEWAKPCOUOKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23OS.2C18H15S.C4F8NO4S2.2C3F6NO4S2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6)2(7,8)4(11,12)19(16,17)13-18(14,15)3(1,9)10;2*4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*1-15H;;;/q3*+1;3*-1.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium)?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium) has a molecular weight of 1740.70 g/mol, XLogP of 17.55, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide);4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azanidacycloheptane 1,1,3,3-tetraoxide;bis(triphenylsulfanium) is sourced from PubChem (CID 158605758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).