O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate

C30H22F6OS — CID 165144336

About O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate

O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate (PubChem CID 165144336) has the molecular formula C30H22F6OS and a molecular weight of 544.56 g/mol. Its IUPAC name is O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate.

Molecular Properties

• Compound Name: O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate
• PubChem CID: 165144336
• Molecular Formula: C30H22F6OS
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.13
• IUPAC Name: O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=S)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C30H22F6OS/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-11-22(23(31)12-19)20-13-24(32)28(25(33)14-20)30(38)37-21-15-26(34)29(36)27(35)16-21/h6-16H,2-5H2,1H3
• InChIKey: GPINYXKGPMLKOD-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate?

The IUPAC name of O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate (CID 165144336) is O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate.

What is the SMILES notation for O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate?

The canonical SMILES for O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=S)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate?

The InChIKey is GPINYXKGPMLKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6OS/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-11-22(23(31)12-19)20-13-24(32)28(25(33)14-20)30(38)37-21-15-26(34)29(36)27(35)16-21/h6-16H,2-5H2,1H3.

What are the key properties of O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate?

O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate has a molecular weight of 544.56 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate is sourced from PubChem (CID 165144336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).