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

C53H57F9O8S2 — CID 139785784

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

[bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785784) has the molecular formula C53H57F9O8S2 and a molecular weight of 1057.15 g/mol. Its IUPAC name is [bis[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139785784
• Molecular Formula: C53H57F9O8S2
• Molecular Weight: 1057.15 g/mol
• Exact Mass: 1056.34
• IUPAC Name: [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1OC(C)(C)C
• InChI: InChI=1S/C53H57F9O8S2/c1-46(2,3)66-42-27-25-37(30-44(42)68-48(7,8)9)71(38-26-28-43(67-47(4,5)6)45(31-38)69-49(10,11)12,70-72(63,64)53(61,62)51(56,57)50(54,55)52(58,59)60)36-23-21-35(22-24-36)65-32-34-29-33-17-13-14-18-39(33)41-20-16-15-19-40(34)41/h13-31H,32H2,1-12H3
• InChIKey: GTNQOAKUHBCVGT-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.15
LogP ≤ 5	16.25
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[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785784) is [bis[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1OC(C)(C)C.

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

The InChIKey is GTNQOAKUHBCVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F9O8S2/c1-46(2,3)66-42-27-25-37(30-44(42)68-48(7,8)9)71(38-26-28-43(67-47(4,5)6)45(31-38)69-49(10,11)12,70-72(63,64)53(61,62)51(56,57)50(54,55)52(58,59)60)36-23-21-35(22-24-36)65-32-34-29-33-17-13-14-18-39(33)41-20-16-15-19-40(34)41/h13-31H,32H2,1-12H3.

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

[bis[3,4-bis[(2-methylpropan-2-yl)oxy]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 1057.15 g/mol, XLogP of 16.25, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[3,4-bis[(2-methylpropan-2-yl)oxy]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 139785784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).