2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid

C18H15ClF3NO6S — CID 70512202

About 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid

2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid (PubChem CID 70512202) has the molecular formula C18H15ClF3NO6S and a molecular weight of 465.83 g/mol. Its IUPAC name is 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
• PubChem CID: 70512202
• Molecular Formula: C18H15ClF3NO6S
• Molecular Weight: 465.83 g/mol
• Exact Mass: 465.03
• IUPAC Name: 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
• SMILES: CC(SCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C18H15ClF3NO6S/c1-10(17(24)25)30-7-6-28-16-9-12(3-4-14(16)23(26)27)29-15-5-2-11(8-13(15)19)18(20,21)22/h2-5,8-10H,6-7H2,1H3,(H,24,25)
• InChIKey: JPOWJJRXCSPLPA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 98.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.83
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid?

The IUPAC name of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid (CID 70512202) is 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid.

What is the SMILES notation for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid?

The canonical SMILES for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid is CC(SCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)O.

What is the InChIKey of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid?

The InChIKey is JPOWJJRXCSPLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO6S/c1-10(17(24)25)30-7-6-28-16-9-12(3-4-14(16)23(26)27)29-15-5-2-11(8-13(15)19)18(20,21)22/h2-5,8-10H,6-7H2,1H3,(H,24,25).

What are the key properties of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid?

2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid has a molecular weight of 465.83 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 70512202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).