2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H12Cl5F3N2O4S — CID 18895929

About 2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895929) has the molecular formula C23H12Cl5F3N2O4S and a molecular weight of 646.69 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895929
• Molecular Formula: C23H12Cl5F3N2O4S
• Molecular Weight: 646.69 g/mol
• Exact Mass: 643.89
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C23H12Cl5F3N2O4S/c24-9-4-5-13(12(6-9)23(29,30)31)33-14(34)8-38-11-3-1-2-10(7-11)32-21(35)15-16(22(36)37)18(26)20(28)19(27)17(15)25/h1-7H,8H2,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: CSWSEKHWWOQUOG-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	8.65
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-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895929) is 2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc(Cl)cc1C(F)(F)F.

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

The InChIKey is CSWSEKHWWOQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl5F3N2O4S/c24-9-4-5-13(12(6-9)23(29,30)31)33-14(34)8-38-11-3-1-2-10(7-11)32-21(35)15-16(22(36)37)18(26)20(28)19(27)17(15)25/h1-7H,8H2,(H,32,35)(H,33,34)(H,36,37).

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

2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 646.69 g/mol, XLogP of 8.65, 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-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).