(3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one

C25H18ClF13O3S — CID 159643325

About (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one

(3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one (PubChem CID 159643325) has the molecular formula C25H18ClF13O3S and a molecular weight of 680.91 g/mol. Its IUPAC name is (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
• PubChem CID: 159643325
• Molecular Formula: C25H18ClF13O3S
• Molecular Weight: 680.91 g/mol
• Exact Mass: 680.05
• IUPAC Name: (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
• SMILES: C[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2ccc(Cl)c(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)CS(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C25H18ClF13O3S/c1-12(10-43(41,42)11-22(28,29)30)6-21(40)15-4-2-14(8-17(15)24(34,35)36)20(27)9-16(23(31,32)33)13-3-5-19(26)18(7-13)25(37,38)39/h2-5,7-9,12,16H,6,10-11H2,1H3/b20-9-/t12-,16?/m0/s1
• InChIKey: MQQHFLYWKDARGY-GVARAHGVSA-N
• XLogP: 9.22
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.91
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

The IUPAC name of (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one (CID 159643325) is (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one.

What is the SMILES notation for (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

The canonical SMILES for (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one is C[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2ccc(Cl)c(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)CS(=O)(=O)CC(F)(F)F.

What is the InChIKey of (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

The InChIKey is MQQHFLYWKDARGY-GVARAHGVSA-N. The full InChI is InChI=1S/C25H18ClF13O3S/c1-12(10-43(41,42)11-22(28,29)30)6-21(40)15-4-2-14(8-17(15)24(34,35)36)20(27)9-16(23(31,32)33)13-3-5-19(26)18(7-13)25(37,38)39/h2-5,7-9,12,16H,6,10-11H2,1H3/b20-9-/t12-,16?/m0/s1.

What are the key properties of (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one?

(3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one has a molecular weight of 680.91 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one is sourced from PubChem (CID 159643325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).