(3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one

C26H22Cl3F9O2S — CID 158822061

About (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one

(3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one (PubChem CID 158822061) has the molecular formula C26H22Cl3F9O2S and a molecular weight of 675.87 g/mol. Its IUPAC name is (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one.

Molecular Properties

• Compound Name: (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one
• PubChem CID: 158822061
• Molecular Formula: C26H22Cl3F9O2S
• Molecular Weight: 675.87 g/mol
• Exact Mass: 674.03
• IUPAC Name: (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one
• SMILES: CC(C)C(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)CS(=O)CC(F)(F)F
• InChI: InChI=1S/C26H22Cl3F9O2S/c1-13(2)16(11-41(40)12-24(30,31)32)10-22(39)17-5-3-14(7-19(17)26(36,37)38)4-6-18(25(33,34)35)15-8-20(27)23(29)21(28)9-15/h3-9,13,16,18H,10-12H2,1-2H3/b6-4+
• InChIKey: IVZNBVSOSPSVRO-GQCTYLIASA-N
• XLogP: 10.18
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.87
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one?

The IUPAC name of (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one (CID 158822061) is (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one.

What is the SMILES notation for (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one?

The canonical SMILES for (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one is CC(C)C(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)CS(=O)CC(F)(F)F.

What is the InChIKey of (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one?

The InChIKey is IVZNBVSOSPSVRO-GQCTYLIASA-N. The full InChI is InChI=1S/C26H22Cl3F9O2S/c1-13(2)16(11-41(40)12-24(30,31)32)10-22(39)17-5-3-14(7-19(17)26(36,37)38)4-6-18(25(33,34)35)15-8-20(27)23(29)21(28)9-15/h3-9,13,16,18H,10-12H2,1-2H3/b6-4+.

What are the key properties of (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one?

(3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one has a molecular weight of 675.87 g/mol, XLogP of 10.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-methyl-3-(2,2,2-trifluoroethylsulfinylmethyl)-1-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]pentan-1-one is sourced from PubChem (CID 158822061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).