2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid

C19H13Cl2F6NO4S — CID 175393506

About 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid

2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid (PubChem CID 175393506) has the molecular formula C19H13Cl2F6NO4S and a molecular weight of 536.28 g/mol. Its IUPAC name is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid
• PubChem CID: 175393506
• Molecular Formula: C19H13Cl2F6NO4S
• Molecular Weight: 536.28 g/mol
• Exact Mass: 534.98
• IUPAC Name: 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid
• SMILES: CC(c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)(C(F)(F)F)S(=O)(=O)O
• InChI: InChI=1S/C19H13Cl2F6NO4S/c1-16(18(22,23)24,33(29,30)31)11-4-2-10(3-5-11)15-9-17(32-28-15,19(25,26)27)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3,(H,29,30,31)
• InChIKey: YEGGNTFXSJDUJW-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	6.24
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 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid?

The IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid (CID 175393506) is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid.

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

The canonical SMILES for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid is CC(c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1)(C(F)(F)F)S(=O)(=O)O.

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

The InChIKey is YEGGNTFXSJDUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F6NO4S/c1-16(18(22,23)24,33(29,30)31)11-4-2-10(3-5-11)15-9-17(32-28-15,19(25,26)27)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3,(H,29,30,31).

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

2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid has a molecular weight of 536.28 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropane-2-sulfonic acid is sourced from PubChem (CID 175393506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).