4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid

C22H13Cl2F4NO4S — CID 175393511

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid (PubChem CID 175393511) has the molecular formula C22H13Cl2F4NO4S and a molecular weight of 534.31 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid
• PubChem CID: 175393511
• Molecular Formula: C22H13Cl2F4NO4S
• Molecular Weight: 534.31 g/mol
• Exact Mass: 532.99
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(-c2ccccc2)c1F
• InChI: InChI=1S/C22H13Cl2F4NO4S/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-17(29-33-21)16-6-7-18(34(30,31)32)20(25)19(16)12-4-2-1-3-5-12/h1-10H,11H2,(H,30,31,32)
• InChIKey: KEQSPUZISRHVEB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.31
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid (CID 175393511) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid is O=S(=O)(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(-c2ccccc2)c1F.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid?

The InChIKey is KEQSPUZISRHVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F4NO4S/c23-14-8-13(9-15(24)10-14)21(22(26,27)28)11-17(29-33-21)16-6-7-18(34(30,31)32)20(25)19(16)12-4-2-1-3-5-12/h1-10H,11H2,(H,30,31,32).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid has a molecular weight of 534.31 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-3-phenylbenzenesulfonic acid is sourced from PubChem (CID 175393511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).