dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane

C25H41F5OSSi — CID 170688805

About dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane

dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane (PubChem CID 170688805) has the molecular formula C25H41F5OSSi and a molecular weight of 512.75 g/mol. Its IUPAC name is dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane.

Molecular Properties

• Compound Name: dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
• PubChem CID: 170688805
• Molecular Formula: C25H41F5OSSi
• Molecular Weight: 512.75 g/mol
• Exact Mass: 512.26
• IUPAC Name: dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
• SMILES: CC(C)OCCSCCCCCCCCCCCC[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C25H41F5OSSi/c1-19(2)31-15-17-32-16-13-11-9-7-5-6-8-10-12-14-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-18H2,1-4H3
• InChIKey: RYDROOZJZGFNLO-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.75
LogP ≤ 5	8.36
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_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?

The IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane (CID 170688805) is dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane.

What is the SMILES notation for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?

The canonical SMILES for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane is CC(C)OCCSCCCCCCCCCCCC[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?

The InChIKey is RYDROOZJZGFNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F5OSSi/c1-19(2)31-15-17-32-16-13-11-9-7-5-6-8-10-12-14-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-18H2,1-4H3.

What are the key properties of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?

dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane has a molecular weight of 512.75 g/mol, XLogP of 8.36, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane is sourced from PubChem (CID 170688805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).