[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C₂₅H₁₇F₅O₃S₃ — CID 140512560

About [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 140512560) has the molecular formula C₂₅H₁₇F₅O₃S₃ and a molecular weight of 556.60 g/mol. Its IUPAC name is [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 140512560
• Molecular Formula: C₂₅H₁₇F₅O₃S₃
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.03
• IUPAC Name: [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: CSc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H17F5O3S3/c1-34-16-12-14-19(15-13-16)35(17-8-4-2-5-9-17,18-10-6-3-7-11-18)33-36(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3
• InChIKey: DSVIQMZMLQQMQE-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 140512560) is [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is CSc1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is DSVIQMZMLQQMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5O3S3/c1-34-16-12-14-19(15-13-16)35(17-8-4-2-5-9-17,18-10-6-3-7-11-18)33-36(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3.

What are the key properties of [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 556.60 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 140512560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140512560 — identifiers, structure, computed properties (public domain)

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