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

C47H41F9O8S2 — CID 139785766

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

[bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785766) has the molecular formula C47H41F9O8S2 and a molecular weight of 968.95 g/mol. Its IUPAC name is [bis[4-(oxan-2-yloxy)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-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139785766
• Molecular Formula: C47H41F9O8S2
• Molecular Weight: 968.95 g/mol
• Exact Mass: 968.21
• IUPAC Name: [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(OS(c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C47H41F9O8S2/c48-44(49,46(52,53)54)45(50,51)47(55,56)66(57,58)64-65(37-23-17-34(18-24-37)62-42-13-5-7-27-59-42,38-25-19-35(20-26-38)63-43-14-6-8-28-60-43)36-21-15-33(16-22-36)61-30-32-29-31-9-1-2-10-39(31)41-12-4-3-11-40(32)41/h1-4,9-12,15-26,29,42-43H,5-8,13-14,27-28,30H2
• InChIKey: XEOPKJPIDGONGA-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.95
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(oxan-2-yloxy)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-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785766) is [bis[4-(oxan-2-yloxy)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-(oxan-2-yloxy)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-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS(c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

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

The InChIKey is XEOPKJPIDGONGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41F9O8S2/c48-44(49,46(52,53)54)45(50,51)47(55,56)66(57,58)64-65(37-23-17-34(18-24-37)62-42-13-5-7-27-59-42,38-25-19-35(20-26-38)63-43-14-6-8-28-60-43)36-21-15-33(16-22-36)61-30-32-29-31-9-1-2-10-39(31)41-12-4-3-11-40(32)41/h1-4,9-12,15-26,29,42-43H,5-8,13-14,27-28,30H2.

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

[bis[4-(oxan-2-yloxy)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 968.95 g/mol, XLogP of 13.35, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[4-(oxan-2-yloxy)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 139785766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).