5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene

C15H8Cl3F3OS — CID 118344758

IUPAC5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
SMILESO=S(/C=C(/c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H8Cl3F3OS/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-23(22)10-4-2-1-3-5-10/h1-8H/b11-8-
InChIKeyNSWGNLLJORFHGM-FLIBITNWSA-N
MW399.65 g/mol
LogP6.36
Rot. Bonds3

About 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene

5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene (PubChem CID 118344758) has the molecular formula C15H8Cl3F3OS and a molecular weight of 399.65 g/mol. Its IUPAC name is 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene.

Molecular Properties

Compound Name5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
PubChem CID118344758
Molecular FormulaC15H8Cl3F3OS
Molecular Weight399.65 g/mol
Exact Mass397.93
IUPAC Name5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
SMILESO=S(/C=C(/c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H8Cl3F3OS/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-23(22)10-4-2-1-3-5-10/h1-8H/b11-8-
InChIKeyNSWGNLLJORFHGM-FLIBITNWSA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene with MolForge

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Related Compounds

4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-1,2-dichlorobenzene
CID 44138127
1-[(Z)-1-(benzenesulfonyl)-1,3,3,3-tetrafluoroprop-1-en-2-yl]-4-chlorobenzene
CID 15544521
1,2-Dichloro-4-[[2-(difluoromethylsulfanyl)phenyl]methylsulfonylmethyl]benzene
CID 45900400
1,2-dichloro-4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]benzene
CID 9950052
1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 11165519
1-[(E)-2-[(3,4-dichlorophenyl)methylsulfonyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 12098837
6-(3,4-Dichlorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933834
6-(3,4-Dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934062
1,3-Dichloro-5-[3-(4-fluorophenyl)sulfonylprop-1-en-2-yl]benzene
CID 19891480
5-[5-(3,4-Dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22745505
1-[5-(3,4-Dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
CID 22746634
6-(3,4-Dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907363

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene?
The IUPAC name of 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene (CID 118344758) is 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene.
What is the SMILES notation for 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene?
The canonical SMILES for 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene is O=S(/C=C(/c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene?
The InChIKey is NSWGNLLJORFHGM-FLIBITNWSA-N. The full InChI is InChI=1S/C15H8Cl3F3OS/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-23(22)10-4-2-1-3-5-10/h1-8H/b11-8-.
What are the key properties of 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene?
5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene has a molecular weight of 399.65 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene is sourced from PubChem (CID 118344758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).