benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)

C21H18F6N2O5SV — CID 140663903

About benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)

benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+) (PubChem CID 140663903) has the molecular formula C21H18F6N2O5SV and a molecular weight of 575.38 g/mol. Its IUPAC name is benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+).

Molecular Properties

• Compound Name: benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)
• PubChem CID: 140663903
• Molecular Formula: C21H18F6N2O5SV
• Molecular Weight: 575.38 g/mol
• Exact Mass: 575.03
• IUPAC Name: benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)
• SMILES: O=[C-]C(OC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(F)(F)F.[V+2].[c-]1ccccc1
• InChI: InChI=1S/C15H13F6N2O5S.C6H5.V/c16-14(17,18)10-2-1-3-11(8-10)29(26,27)23-6-4-22(5-7-23)13(25)28-12(9-24)15(19,20)21;1-2-4-6-5-3-1;/h1-3,8,12H,4-7H2;1-5H;/q2*-1;+2
• InChIKey: CZKTVLXLJYTZSX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.38
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)?

The IUPAC name of benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+) (CID 140663903) is benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+).

What is the SMILES notation for benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)?

The canonical SMILES for benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+) is O=[C-]C(OC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(F)(F)F.[V+2].[c-]1ccccc1.

What is the InChIKey of benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)?

The InChIKey is CZKTVLXLJYTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N2O5S.C6H5.V/c16-14(17,18)10-2-1-3-11(8-10)29(26,27)23-6-4-22(5-7-23)13(25)28-12(9-24)15(19,20)21;1-2-4-6-5-3-1;/h1-3,8,12H,4-7H2;1-5H;/q2*-1;+2.

What are the key properties of benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+)?

benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+) has a molecular weight of 575.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate;vanadium(2+) is sourced from PubChem (CID 140663903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).