5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane

C35H26F12O3S2 — CID 134195733

About 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane

5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane (PubChem CID 134195733) has the molecular formula C35H26F12O3S2 and a molecular weight of 786.70 g/mol. Its IUPAC name is 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane.

Molecular Properties

• Compound Name: 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane
• PubChem CID: 134195733
• Molecular Formula: C35H26F12O3S2
• Molecular Weight: 786.70 g/mol
• Exact Mass: 786.11
• IUPAC Name: 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane
• SMILES: CCCCOCC1CSC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)SC1
• InChI: InChI=1S/C35H26F12O3S2/c1-2-3-6-48-14-17-15-51-33(52-16-17)18-4-5-22(23(36)7-18)19-8-26(39)31(27(40)9-19)34(43,44)49-21-12-24(37)30(25(38)13-21)20-10-28(41)32(29(42)11-20)50-35(45,46)47/h4-5,7-13,17,33H,2-3,6,14-16H2,1H3
• InChIKey: QAFZAAVMGRONKR-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 27.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.70
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane?

The IUPAC name of 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane (CID 134195733) is 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane.

What is the SMILES notation for 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane?

The canonical SMILES for 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane is CCCCOCC1CSC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)SC1.

What is the InChIKey of 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane?

The InChIKey is QAFZAAVMGRONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F12O3S2/c1-2-3-6-48-14-17-15-51-33(52-16-17)18-4-5-22(23(36)7-18)19-8-26(39)31(27(40)9-19)34(43,44)49-21-12-24(37)30(25(38)13-21)20-10-28(41)32(29(42)11-20)50-35(45,46)47/h4-5,7-13,17,33H,2-3,6,14-16H2,1H3.

What are the key properties of 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane?

5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane has a molecular weight of 786.70 g/mol, XLogP of 11.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane is sourced from PubChem (CID 134195733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).