[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide

C21H15F4I3O4P3S- — CID 171721815

About [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide

[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide (PubChem CID 171721815) has the molecular formula C21H15F4I3O4P3S- and a molecular weight of 913.04 g/mol. Its IUPAC name is [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide.

Molecular Properties

• Compound Name: [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide
• PubChem CID: 171721815
• Molecular Formula: C21H15F4I3O4P3S-
• Molecular Weight: 913.04 g/mol
• Exact Mass: 912.70
• IUPAC Name: [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide
• SMILES: [H]P=S([PH-])(=P[H])c1c(F)c(F)c(OC(=O)C2CC3CC2CC3OC(=O)c2cc(I)cc(I)c2I)c(F)c1F
• InChI: InChI=1S/C21H15F4I3O4P3S/c22-13-15(24)19(36(33,34)35)16(25)14(23)18(13)32-20(29)9-2-7-1-6(9)3-12(7)31-21(30)10-4-8(26)5-11(27)17(10)28/h4-7,9,12,33-35H,1-3H2/q-1
• InChIKey: MKRFRQRAEHZYPZ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.04
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

The IUPAC name of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide (CID 171721815) is [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide.

What is the SMILES notation for [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

The canonical SMILES for [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide is [H]P=S([PH-])(=P[H])c1c(F)c(F)c(OC(=O)C2CC3CC2CC3OC(=O)c2cc(I)cc(I)c2I)c(F)c1F.

What is the InChIKey of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

The InChIKey is MKRFRQRAEHZYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4I3O4P3S/c22-13-15(24)19(36(33,34)35)16(25)14(23)18(13)32-20(29)9-2-7-1-6(9)3-12(7)31-21(30)10-4-8(26)5-11(27)17(10)28/h4-7,9,12,33-35H,1-3H2/q-1.

What are the key properties of [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide?

[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide has a molecular weight of 913.04 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide is sourced from PubChem (CID 171721815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).