ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate

C20H18BF4NO7S — CID 58344055

About ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate

ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate (PubChem CID 58344055) has the molecular formula C20H18BF4NO7S and a molecular weight of 503.24 g/mol. Its IUPAC name is ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate
• PubChem CID: 58344055
• Molecular Formula: C20H18BF4NO7S
• Molecular Weight: 503.24 g/mol
• Exact Mass: 503.08
• IUPAC Name: ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1cc(NC(=O)C(F)(F)F)ccc1S(=O)(=O)Cc1cc2c(cc1F)COB2O
• InChI: InChI=1S/C20H18BF4NO7S/c1-2-32-18(27)8-11-5-14(26-19(28)20(23,24)25)3-4-17(11)34(30,31)10-13-6-15-12(7-16(13)22)9-33-21(15)29/h3-7,29H,2,8-10H2,1H3,(H,26,28)
• InChIKey: WUTZQTQMOIFWHN-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.24
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate (CID 58344055) is ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate is CCOC(=O)Cc1cc(NC(=O)C(F)(F)F)ccc1S(=O)(=O)Cc1cc2c(cc1F)COB2O.

What is the InChIKey of ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?

The InChIKey is WUTZQTQMOIFWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BF4NO7S/c1-2-32-18(27)8-11-5-14(26-19(28)20(23,24)25)3-4-17(11)34(30,31)10-13-6-15-12(7-16(13)22)9-33-21(15)29/h3-7,29H,2,8-10H2,1H3,(H,26,28).

What are the key properties of ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?

ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate has a molecular weight of 503.24 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate is sourced from PubChem (CID 58344055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).