[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C44H41F3O10S2 — CID 139785795

About [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785795) has the molecular formula C44H41F3O10S2 and a molecular weight of 850.93 g/mol. Its IUPAC name is [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• PubChem CID: 139785795
• Molecular Formula: C44H41F3O10S2
• Molecular Weight: 850.93 g/mol
• Exact Mass: 850.21
• IUPAC Name: [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C44H41F3O10S2/c1-42(2,3)55-40(48)53-32-17-23-35(24-18-32)58(57-59(50,51)44(45,46)47,36-25-19-33(20-26-36)54-41(49)56-43(4,5)6)34-21-15-31(16-22-34)52-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3
• InChIKey: KFYVWDXLYMYZEE-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.93
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785795) is [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The InChIKey is KFYVWDXLYMYZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F3O10S2/c1-42(2,3)55-40(48)53-32-17-23-35(24-18-32)58(57-59(50,51)44(45,46)47,36-25-19-33(20-26-36)54-41(49)56-43(4,5)6)34-21-15-31(16-22-34)52-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3.

What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 850.93 g/mol, XLogP of 12.26, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).