[bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C45H41F9O8S2 — CID 139785810

About [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785810) has the molecular formula C45H41F9O8S2 and a molecular weight of 944.93 g/mol. Its IUPAC name is [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139785810
• Molecular Formula: C45H41F9O8S2
• Molecular Weight: 944.93 g/mol
• Exact Mass: 944.21
• IUPAC Name: [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CCOCCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OCCOCC)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C45H41F9O8S2/c1-3-57-25-27-59-33-13-19-36(20-14-33)63(37-21-15-34(16-22-37)60-28-26-58-4-2,62-64(55,56)45(53,54)43(48,49)42(46,47)44(50,51)52)38-23-17-35(18-24-38)61-30-32-29-31-9-5-6-10-39(31)41-12-8-7-11-40(32)41/h5-24,29H,3-4,25-28,30H2,1-2H3
• InChIKey: HEAAFHCEPOVGBW-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.93
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785810) is [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCOCCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OCCOCC)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1.

What is the InChIKey of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is HEAAFHCEPOVGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F9O8S2/c1-3-57-25-27-59-33-13-19-36(20-14-33)63(37-21-15-34(16-22-37)60-28-26-58-4-2,62-64(55,56)45(53,54)43(48,49)42(46,47)44(50,51)52)38-23-17-35(18-24-38)61-30-32-29-31-9-5-6-10-39(31)41-12-8-7-11-40(32)41/h5-24,29H,3-4,25-28,30H2,1-2H3.

What are the key properties of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 944.93 g/mol, XLogP of 12.37, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139785810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).