[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C27H17F17O3S2 — CID 87483023

About [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 87483023) has the molecular formula C27H17F17O3S2 and a molecular weight of 776.53 g/mol. Its IUPAC name is [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

• Compound Name: [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• PubChem CID: 87483023
• Molecular Formula: C27H17F17O3S2
• Molecular Weight: 776.53 g/mol
• Exact Mass: 776.03
• IUPAC Name: [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• SMILES: Cc1cccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C27H17F17O3S2/c1-16-9-8-14-19(15-16)48(17-10-4-2-5-11-17,18-12-6-3-7-13-18)47-49(45,46)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h2-15H,1H3
• InChIKey: FNFSQRSVEPLSSZ-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.53
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The IUPAC name of [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 87483023) is [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

What is the SMILES notation for [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The canonical SMILES for [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is Cc1cccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The InChIKey is FNFSQRSVEPLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F17O3S2/c1-16-9-8-14-19(15-16)48(17-10-4-2-5-11-17,18-12-6-3-7-13-18)47-49(45,46)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h2-15H,1H3.

What are the key properties of [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 776.53 g/mol, XLogP of 10.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 87483023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).