(phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate

C68H46F6N2O13P2S2 — CID 58782440

About (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate

(phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate (PubChem CID 58782440) has the molecular formula C68H46F6N2O13P2S2 and a molecular weight of 1339.19 g/mol. Its IUPAC name is (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate.

Molecular Properties

• Compound Name: (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate
• PubChem CID: 58782440
• Molecular Formula: C68H46F6N2O13P2S2
• Molecular Weight: 1339.19 g/mol
• Exact Mass: 1338.18
• IUPAC Name: (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate
• SMILES: [H]/P=N/OS(=O)(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(Oc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(C)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)ccc4C)cc3)cc2S(=O)(=O)O/N=P/[H])cc1
• InChI: InChI=1S/C68H46F6N2O13P2S2/c1-41-3-6-44(7-4-41)63(77)46-13-23-52(24-14-46)84-55-29-19-50(20-30-55)66(67(69,70)71,68(72,73)74)51-21-31-56(32-22-51)85-53-25-15-47(16-26-53)64(78)45-11-9-43(10-12-45)49-8-5-42(2)60(39-49)65(79)48-17-27-54(28-18-48)86-58-35-38-61(62(40-58)93(82,83)89-76-91)87-57-33-36-59(37-34-57)92(80,81)88-75-90/h3-40,90-91H,1-2H3
• InChIKey: FOKMXHUZGBVXQP-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 199.59 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.19
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate?

The IUPAC name of (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate (CID 58782440) is (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate.

What is the SMILES notation for (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate?

The canonical SMILES for (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate is [H]/P=N/OS(=O)(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(Oc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(C)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)ccc4C)cc3)cc2S(=O)(=O)O/N=P/[H])cc1.

What is the InChIKey of (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate?

The InChIKey is FOKMXHUZGBVXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46F6N2O13P2S2/c1-41-3-6-44(7-4-41)63(77)46-13-23-52(24-14-46)84-55-29-19-50(20-30-55)66(67(69,70)71,68(72,73)74)51-21-31-56(32-22-51)85-53-25-15-47(16-26-53)64(78)45-11-9-43(10-12-45)49-8-5-42(2)60(39-49)65(79)48-17-27-54(28-18-48)86-58-35-38-61(62(40-58)93(82,83)89-76-91)87-57-33-36-59(37-34-57)92(80,81)88-75-90/h3-40,90-91H,1-2H3.

What are the key properties of (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate?

(phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate has a molecular weight of 1339.19 g/mol, XLogP of 18.14, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (phosphanylideneamino) 5-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-2-[4-(phosphanylideneamino)oxysulfonylphenoxy]benzenesulfonate is sourced from PubChem (CID 58782440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).