4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid

C23H15ClFNO5S — CID 68543587

About 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid

4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid (PubChem CID 68543587) has the molecular formula C23H15ClFNO5S and a molecular weight of 471.89 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
• PubChem CID: 68543587
• Molecular Formula: C23H15ClFNO5S
• Molecular Weight: 471.89 g/mol
• Exact Mass: 471.03
• IUPAC Name: 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(=O)C(=Cc2ccc(F)c([N+](=O)[O-])c2)SCc2ccccc2Cl)cc1
• InChI: InChI=1S/C23H15ClFNO5S/c24-18-4-2-1-3-17(18)13-32-21(12-14-5-10-19(25)20(11-14)26(30)31)22(27)15-6-8-16(9-7-15)23(28)29/h1-12H,13H2,(H,28,29)
• InChIKey: RJLHULXOUISPSV-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 97.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.89
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid?

The IUPAC name of 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid (CID 68543587) is 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid.

What is the SMILES notation for 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid?

The canonical SMILES for 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)C(=Cc2ccc(F)c([N+](=O)[O-])c2)SCc2ccccc2Cl)cc1.

What is the InChIKey of 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid?

The InChIKey is RJLHULXOUISPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO5S/c24-18-4-2-1-3-17(18)13-32-21(12-14-5-10-19(25)20(11-14)26(30)31)22(27)15-6-8-16(9-7-15)23(28)29/h1-12H,13H2,(H,28,29).

What are the key properties of 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid?

4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid has a molecular weight of 471.89 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 68543587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).