1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene

C25H25INO5S- — CID 91805778

About 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene

1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene (PubChem CID 91805778) has the molecular formula C25H25INO5S- and a molecular weight of 578.45 g/mol. Its IUPAC name is 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene.

Molecular Properties

• Compound Name: 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
• PubChem CID: 91805778
• Molecular Formula: C25H25INO5S-
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.05
• IUPAC Name: 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
• SMILES: COC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)[O-]
• InChI: InChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30)/p-1
• InChIKey: UYWSTCXRODLIPO-UHFFFAOYSA-M
• XLogP: 5.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?

The IUPAC name of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene (CID 91805778) is 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene.

What is the SMILES notation for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?

The canonical SMILES for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene is COC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)[O-].

What is the InChIKey of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?

The InChIKey is UYWSTCXRODLIPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30)/p-1.

What are the key properties of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene?

1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene has a molecular weight of 578.45 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene is sourced from PubChem (CID 91805778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).