1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate

C27H25NO7S2-2 — CID 91226442

About 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate

1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate (PubChem CID 91226442) has the molecular formula C27H25NO7S2-2 and a molecular weight of 539.63 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate.

Molecular Properties

• Compound Name: 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate
• PubChem CID: 91226442
• Molecular Formula: C27H25NO7S2-2
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.11
• IUPAC Name: 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate
• SMILES: COC(=O)C(C(C)C)N(c1ccc(-c2ccc(C(c3cc4ccccc4o3)S(=O)[O-])cc2)cc1)S(=O)[O-]
• InChI: InChI=1S/C27H27NO7S2/c1-17(2)25(27(29)34-3)28(37(32)33)22-14-12-19(13-15-22)18-8-10-20(11-9-18)26(36(30)31)24-16-21-6-4-5-7-23(21)35-24/h4-17,25-26H,1-3H3,(H,30,31)(H,32,33)/p-2
• InChIKey: PACSSQPVUHUVRE-UHFFFAOYSA-L
• XLogP: 4.87
• TPSA: 122.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate (CID 91226442) is 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate.

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

The canonical SMILES for 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate is COC(=O)C(C(C)C)N(c1ccc(-c2ccc(C(c3cc4ccccc4o3)S(=O)[O-])cc2)cc1)S(=O)[O-].

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

The InChIKey is PACSSQPVUHUVRE-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27NO7S2/c1-17(2)25(27(29)34-3)28(37(32)33)22-14-12-19(13-15-22)18-8-10-20(11-9-18)26(36(30)31)24-16-21-6-4-5-7-23(21)35-24/h4-17,25-26H,1-3H3,(H,30,31)(H,32,33)/p-2.

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

1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate has a molecular weight of 539.63 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate is sourced from PubChem (CID 91226442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).