[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate

C51H38Cl3NO10S — CID 118337641

About [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate

[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate (PubChem CID 118337641) has the molecular formula C51H38Cl3NO10S and a molecular weight of 963.29 g/mol. Its IUPAC name is [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
• PubChem CID: 118337641
• Molecular Formula: C51H38Cl3NO10S
• Molecular Weight: 963.29 g/mol
• Exact Mass: 961.13
• IUPAC Name: [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
• SMILES: CON=C[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@H](COC(=O)c1ccc(-c2ccccc2)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C51H38Cl3NO10S/c1-61-55-31-45(63-50(57)40-25-19-37(20-26-40)34-13-7-3-8-14-34)48(64-51(58)41-27-21-38(22-28-41)35-15-9-4-10-16-35)46(65-66(59,60)47-30-43(53)42(52)29-44(47)54)32-62-49(56)39-23-17-36(18-24-39)33-11-5-2-6-12-33/h2-31,45-46,48H,32H2,1H3/t45-,46+,48-/m1/s1
• InChIKey: VKQRYQQSAXHDDB-GVCYEUQESA-N
• XLogP: 11.66
• TPSA: 143.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.29
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate?

The IUPAC name of [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate (CID 118337641) is [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate.

What is the SMILES notation for [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate?

The canonical SMILES for [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate is CON=C[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@H](COC(=O)c1ccc(-c2ccccc2)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate?

The InChIKey is VKQRYQQSAXHDDB-GVCYEUQESA-N. The full InChI is InChI=1S/C51H38Cl3NO10S/c1-61-55-31-45(63-50(57)40-25-19-37(20-26-40)34-13-7-3-8-14-34)48(64-51(58)41-27-21-38(22-28-41)35-15-9-4-10-16-35)46(65-66(59,60)47-30-43(53)42(52)29-44(47)54)32-62-49(56)39-23-17-36(18-24-39)33-11-5-2-6-12-33/h2-31,45-46,48H,32H2,1H3/t45-,46+,48-/m1/s1.

What are the key properties of [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate?

[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate has a molecular weight of 963.29 g/mol, XLogP of 11.66, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate is sourced from PubChem (CID 118337641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).