(2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate

C22H15F5INO6S2 — CID 89073137

About (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate

(2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate (PubChem CID 89073137) has the molecular formula C22H15F5INO6S2 and a molecular weight of 675.39 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate
• PubChem CID: 89073137
• Molecular Formula: C22H15F5INO6S2
• Molecular Weight: 675.39 g/mol
• Exact Mass: 674.93
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate
• SMILES: C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(I)cc2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C22H15F5INO6S2/c1-10(29-36(2,31)32)11-3-6-13(7-4-11)37(33,34)15-8-5-12(28)9-14(15)22(30)35-21-19(26)17(24)16(23)18(25)20(21)27/h3-10,29H,1-2H3/t10-/m0/s1
• InChIKey: GGIJOINZKYSEML-JTQLQIEISA-N
• XLogP: 4.65
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.39
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate (CID 89073137) is (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate is C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(I)cc2C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate?

The InChIKey is GGIJOINZKYSEML-JTQLQIEISA-N. The full InChI is InChI=1S/C22H15F5INO6S2/c1-10(29-36(2,31)32)11-3-6-13(7-4-11)37(33,34)15-8-5-12(28)9-14(15)22(30)35-21-19(26)17(24)16(23)18(25)20(21)27/h3-10,29H,1-2H3/t10-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate?

(2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate has a molecular weight of 675.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-iodo-2-[4-[(1S)-1-(methanesulfonamido)ethyl]phenyl]sulfonylbenzoate is sourced from PubChem (CID 89073137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).