2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H9Cl4F7N2O4S — CID 18895965

About 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895965) has the molecular formula C23H9Cl4F7N2O4S and a molecular weight of 684.20 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895965
• Molecular Formula: C23H9Cl4F7N2O4S
• Molecular Weight: 684.20 g/mol
• Exact Mass: 681.89
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C23H9Cl4F7N2O4S/c24-12-9(10(22(39)40)13(25)15(27)14(12)26)21(38)35-6-2-1-3-7(4-6)41-5-8(37)36-20-18(30)16(28)11(23(32,33)34)17(29)19(20)31/h1-4H,5H2,(H,35,38)(H,36,37)(H,39,40)
• InChIKey: JEMHPHIRIVOXDD-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.20
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895965) is 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is JEMHPHIRIVOXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9Cl4F7N2O4S/c24-12-9(10(22(39)40)13(25)15(27)14(12)26)21(38)35-6-2-1-3-7(4-6)41-5-8(37)36-20-18(30)16(28)11(23(32,33)34)17(29)19(20)31/h1-4H,5H2,(H,35,38)(H,36,37)(H,39,40).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 684.20 g/mol, XLogP of 8.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).