2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane

C37H33F9O3S — CID 122500682

About 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane

2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane (PubChem CID 122500682) has the molecular formula C37H33F9O3S and a molecular weight of 728.72 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane
• PubChem CID: 122500682
• Molecular Formula: C37H33F9O3S
• Molecular Weight: 728.72 g/mol
• Exact Mass: 728.20
• IUPAC Name: 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane
• SMILES: CCCCCOCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)SC1
• InChI: InChI=1S/C37H33F9O3S/c1-2-3-4-15-47-20-22-5-14-35(50-21-22)25-6-10-27(30(38)18-25)23-7-12-29(32(40)16-23)36(42,43)48-26-9-11-28(31(39)19-26)24-8-13-34(33(41)17-24)49-37(44,45)46/h6-13,16-19,22,35H,2-5,14-15,20-21H2,1H3
• InChIKey: MICKCWCPUDKQCF-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.72
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane?

The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane (CID 122500682) is 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane.

What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane?

The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane is CCCCCOCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)SC1.

What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane?

The InChIKey is MICKCWCPUDKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F9O3S/c1-2-3-4-15-47-20-22-5-14-35(50-21-22)25-6-10-27(30(38)18-25)23-7-12-29(32(40)16-23)36(42,43)48-26-9-11-28(31(39)19-26)24-8-13-34(33(41)17-24)49-37(44,45)46/h6-13,16-19,22,35H,2-5,14-15,20-21H2,1H3.

What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane?

2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane has a molecular weight of 728.72 g/mol, XLogP of 11.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane is sourced from PubChem (CID 122500682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).