[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate

C25H27FN2O9S2 — CID 156506602

About [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate

[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate (PubChem CID 156506602) has the molecular formula C25H27FN2O9S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate
• PubChem CID: 156506602
• Molecular Formula: C25H27FN2O9S2
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.11
• IUPAC Name: [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate
• SMILES: CC(O)(CCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2c1)COS(C)(=O)=O
• InChI: InChI=1S/C25H27FN2O9S2/c1-25(30,16-37-38(2,31)32)10-11-35-19-9-8-18-12-21(36-15-17-6-4-3-5-7-17)24(23(26)20(18)13-19)28-14-22(29)27-39(28,33)34/h3-9,12-13,30H,10-11,14-16H2,1-2H3,(H,27,29)
• InChIKey: WLSWUAHLWXCORP-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate?

The IUPAC name of [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate (CID 156506602) is [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate.

What is the SMILES notation for [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate?

The canonical SMILES for [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate is CC(O)(CCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2c1)COS(C)(=O)=O.

What is the InChIKey of [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate?

The InChIKey is WLSWUAHLWXCORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O9S2/c1-25(30,16-37-38(2,31)32)10-11-35-19-9-8-18-12-21(36-15-17-6-4-3-5-7-17)24(23(26)20(18)13-19)28-14-22(29)27-39(28,33)34/h3-9,12-13,30H,10-11,14-16H2,1-2H3,(H,27,29).

What are the key properties of [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate?

[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate has a molecular weight of 582.63 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate is sourced from PubChem (CID 156506602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).