6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C17H14F3I2NO3S — CID 145183655

About 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145183655) has the molecular formula C17H14F3I2NO3S and a molecular weight of 623.17 g/mol. Its IUPAC name is 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 145183655
• Molecular Formula: C17H14F3I2NO3S
• Molecular Weight: 623.17 g/mol
• Exact Mass: 622.87
• IUPAC Name: 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC(CCI)Oc2ccc(I)cc21
• InChI: InChI=1S/C17H14F3I2NO3S/c18-17(19,20)11-2-1-3-14(8-11)27(24,25)23-10-13(6-7-21)26-16-5-4-12(22)9-15(16)23/h1-5,8-9,13H,6-7,10H2
• InChIKey: AXWOQDDUAIUXFK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.17
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 145183655) is 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC(CCI)Oc2ccc(I)cc21.

What is the InChIKey of 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is AXWOQDDUAIUXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3I2NO3S/c18-17(19,20)11-2-1-3-14(8-11)27(24,25)23-10-13(6-7-21)26-16-5-4-12(22)9-15(16)23/h1-5,8-9,13H,6-7,10H2.

What are the key properties of 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 623.17 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145183655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).