(3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one

C26H23Cl2F7O3S — CID 158504269

About (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one

(3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one (PubChem CID 158504269) has the molecular formula C26H23Cl2F7O3S and a molecular weight of 619.43 g/mol. Its IUPAC name is (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one
• PubChem CID: 158504269
• Molecular Formula: C26H23Cl2F7O3S
• Molecular Weight: 619.43 g/mol
• Exact Mass: 618.06
• IUPAC Name: (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one
• SMILES: C=Cc1c(Cl)cc(C(/C=C(\F)c2ccc(C(=O)C[C@H](C)CS(=O)(=O)CC)c(C(F)(F)F)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C26H23Cl2F7O3S/c1-4-17-21(27)10-16(11-22(17)28)19(25(30,31)32)12-23(29)15-6-7-18(20(9-15)26(33,34)35)24(36)8-14(3)13-39(37,38)5-2/h4,6-7,9-12,14,19H,1,5,8,13H2,2-3H3/b23-12-/t14-,19?/m0/s1
• InChIKey: HKGWUSAVDSOVBA-JHAQXLCHSA-N
• XLogP: 8.96
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.43
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one?

The IUPAC name of (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one (CID 158504269) is (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one.

What is the SMILES notation for (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one?

The canonical SMILES for (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one is C=Cc1c(Cl)cc(C(/C=C(\F)c2ccc(C(=O)C[C@H](C)CS(=O)(=O)CC)c(C(F)(F)F)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one?

The InChIKey is HKGWUSAVDSOVBA-JHAQXLCHSA-N. The full InChI is InChI=1S/C26H23Cl2F7O3S/c1-4-17-21(27)10-16(11-22(17)28)19(25(30,31)32)12-23(29)15-6-7-18(20(9-15)26(33,34)35)24(36)8-14(3)13-39(37,38)5-2/h4,6-7,9-12,14,19H,1,5,8,13H2,2-3H3/b23-12-/t14-,19?/m0/s1.

What are the key properties of (3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one?

(3S)-1-[4-[(Z)-3-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one has a molecular weight of 619.43 g/mol, XLogP of 8.96, 10 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-(3,5-dichloro-4-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-ethylsulfonyl-3-methylbutan-1-one is sourced from PubChem (CID 158504269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).