methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid

C18H15Cl5F3NO6S — CID 158054593

About methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid

methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid (PubChem CID 158054593) has the molecular formula C18H15Cl5F3NO6S and a molecular weight of 607.65 g/mol. Its IUPAC name is methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid.

Molecular Properties

• Compound Name: methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid
• PubChem CID: 158054593
• Molecular Formula: C18H15Cl5F3NO6S
• Molecular Weight: 607.65 g/mol
• Exact Mass: 604.90
• IUPAC Name: methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid
• SMILES: COC(=O)c1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1.O=S(=O)(O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H14Cl2F3NO3.CHCl3O3S/c1-9(12-4-3-10(7-13(12)18)15(24)26-2)16(25,17(20,21)22)11-5-6-23-14(19)8-11;2-1(3,4)8(5,6)7/h3-9,25H,1-2H3;(H,5,6,7)
• InChIKey: FJWRBDDUZPJOSA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 113.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid?

The IUPAC name of methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid (CID 158054593) is methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid.

What is the SMILES notation for methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid?

The canonical SMILES for methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid is COC(=O)c1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1.O=S(=O)(O)C(Cl)(Cl)Cl.

What is the InChIKey of methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid?

The InChIKey is FJWRBDDUZPJOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO3.CHCl3O3S/c1-9(12-4-3-10(7-13(12)18)15(24)26-2)16(25,17(20,21)22)11-5-6-23-14(19)8-11;2-1(3,4)8(5,6)7/h3-9,25H,1-2H3;(H,5,6,7).

What are the key properties of methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid?

methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid has a molecular weight of 607.65 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid is sourced from PubChem (CID 158054593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).