[[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H23F9O4S3 — CID 142753070

About [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142753070) has the molecular formula C26H23F9O4S3 and a molecular weight of 666.65 g/mol. Its IUPAC name is [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 142753070
• Molecular Formula: C26H23F9O4S3
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.06
• IUPAC Name: [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: COC(c1ccc(Sc2ccccc2)cc1)c1ccc(S(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C26H23F9O4S3/c1-38-22(17-9-13-20(14-10-17)40-19-7-5-4-6-8-19)18-11-15-21(16-12-18)41(2,3)39-42(36,37)26(34,35)24(29,30)23(27,28)25(31,32)33/h4-16,22H,1-3H3
• InChIKey: STFLPQMQEVLFEU-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142753070) is [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COC(c1ccc(Sc2ccccc2)cc1)c1ccc(S(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is STFLPQMQEVLFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F9O4S3/c1-38-22(17-9-13-20(14-10-17)40-19-7-5-4-6-8-19)18-11-15-21(16-12-18)41(2,3)39-42(36,37)26(34,35)24(29,30)23(27,28)25(31,32)33/h4-16,22H,1-3H3.

What are the key properties of [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 666.65 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[methoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142753070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).