(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

C32H34F4O6S2 — CID 87577665

About (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (PubChem CID 87577665) has the molecular formula C32H34F4O6S2 and a molecular weight of 654.74 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

Molecular Properties

• Compound Name: (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
• PubChem CID: 87577665
• Molecular Formula: C32H34F4O6S2
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.17
• IUPAC Name: (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
• SMILES: CC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C2
• InChI: InChI=1S/C32H34F4O6S2/c1-30(2,3)41-29(37)40-28-21-22-19-26(28)27(20-22)31(33,34)32(35,36)44(38,39)42-43(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26-28H,19-21H2,1-3H3
• InChIKey: IAXULVWMMTUEIU-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?

The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (CID 87577665) is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?

The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is CC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C2.

What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?

The InChIKey is IAXULVWMMTUEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4O6S2/c1-30(2,3)41-29(37)40-28-21-22-19-26(28)27(20-22)31(33,34)32(35,36)44(38,39)42-43(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26-28H,19-21H2,1-3H3.

What are the key properties of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?

(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate has a molecular weight of 654.74 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is sourced from PubChem (CID 87577665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).