(3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one

C24H21BrCl3F5O3S — CID 159879806

About (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one

(3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one (PubChem CID 159879806) has the molecular formula C24H21BrCl3F5O3S and a molecular weight of 670.75 g/mol. Its IUPAC name is (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
• PubChem CID: 159879806
• Molecular Formula: C24H21BrCl3F5O3S
• Molecular Weight: 670.75 g/mol
• Exact Mass: 667.94
• IUPAC Name: (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
• SMILES: C[C@@H](CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(C)(F)F)cc1Br)CS(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C24H21BrCl3F5O3S/c1-13(11-37(35,36)12-24(31,32)33)7-21(34)16-5-3-14(8-18(16)25)4-6-17(23(2,29)30)15-9-19(26)22(28)20(27)10-15/h3-6,8-10,13,17H,7,11-12H2,1-2H3/b6-4+/t13-,17?/m0/s1
• InChIKey: NTJRASCUQLYSGN-PBMJLVHQSA-N
• XLogP: 9.05
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

The IUPAC name of (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one (CID 159879806) is (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one.

What is the SMILES notation for (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

The canonical SMILES for (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one is C[C@@H](CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(C)(F)F)cc1Br)CS(=O)(=O)CC(F)(F)F.

What is the InChIKey of (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

The InChIKey is NTJRASCUQLYSGN-PBMJLVHQSA-N. The full InChI is InChI=1S/C24H21BrCl3F5O3S/c1-13(11-37(35,36)12-24(31,32)33)7-21(34)16-5-3-14(8-18(16)25)4-6-17(23(2,29)30)15-9-19(26)22(28)20(27)10-15/h3-6,8-10,13,17H,7,11-12H2,1-2H3/b6-4+/t13-,17?/m0/s1.

What are the key properties of (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

(3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one has a molecular weight of 670.75 g/mol, XLogP of 9.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one is sourced from PubChem (CID 159879806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).