methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate

C23H23F5O5S — CID 143004385

About methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate

methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate (PubChem CID 143004385) has the molecular formula C23H23F5O5S and a molecular weight of 506.49 g/mol. Its IUPAC name is methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate
• PubChem CID: 143004385
• Molecular Formula: C23H23F5O5S
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.12
• IUPAC Name: methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate
• SMILES: COC(=O)/C(Oc1ccc(F)c(F)c1)=C(/c1ccc(CS(C)(=O)=O)cc1)C(C)CC(F)(F)CF
• InChI: InChI=1S/C23H23F5O5S/c1-14(11-23(27,28)13-24)20(16-6-4-15(5-7-16)12-34(3,30)31)21(22(29)32-2)33-17-8-9-18(25)19(26)10-17/h4-10,14H,11-13H2,1-3H3/b21-20-
• InChIKey: ZQFCIQHWNXGLNJ-MRCUWXFGSA-N
• XLogP: 5.10
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate?

The IUPAC name of methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate (CID 143004385) is methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate.

What is the SMILES notation for methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate?

The canonical SMILES for methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate is COC(=O)/C(Oc1ccc(F)c(F)c1)=C(/c1ccc(CS(C)(=O)=O)cc1)C(C)CC(F)(F)CF.

What is the InChIKey of methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate?

The InChIKey is ZQFCIQHWNXGLNJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H23F5O5S/c1-14(11-23(27,28)13-24)20(16-6-4-15(5-7-16)12-34(3,30)31)21(22(29)32-2)33-17-8-9-18(25)19(26)10-17/h4-10,14H,11-13H2,1-3H3/b21-20-.

What are the key properties of methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate?

methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate has a molecular weight of 506.49 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate is sourced from PubChem (CID 143004385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).