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

C15H9Cl2F3OS — CID 131737199

IUPAC1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
SMILESO=S(C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H9Cl2F3OS/c16-11-6-10(7-12(17)8-11)14(15(18,19)20)9-22(21)13-4-2-1-3-5-13/h1-9H
InChIKeyZAMQBJKYDJTBHZ-UHFFFAOYSA-N
MW365.20 g/mol
LogP5.70
Rot. Bonds3

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

1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene (PubChem CID 131737199) has the molecular formula C15H9Cl2F3OS and a molecular weight of 365.20 g/mol. Its IUPAC name is 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
PubChem CID131737199
Molecular FormulaC15H9Cl2F3OS
Molecular Weight365.20 g/mol
Exact Mass363.97
IUPAC Name1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
SMILESO=S(C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H9Cl2F3OS/c16-11-6-10(7-12(17)8-11)14(15(18,19)20)9-22(21)13-4-2-1-3-5-13/h1-9H
InChIKeyZAMQBJKYDJTBHZ-UHFFFAOYSA-N
XLogP5.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.20
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
CID 118344758
1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene
CID 126607284
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene
CID 118270621
3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal
CID 154069384
[(Z)-2-(benzenesulfinyl)-1-chloroethenyl]benzene
CID 139262815
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
[(E)-3-(benzenesulfonyl)-2-(3,5-dichlorophenyl)-1,1-difluoroprop-2-enyl]phosphane
CID 126607225
(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-methyl-1-benzothiophen-2-yl)but-2-en-1-one
CID 71042648
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 71042650

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The IUPAC name of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene (CID 131737199) is 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene.
What is the SMILES notation for 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The canonical SMILES for 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene is O=S(C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The InChIKey is ZAMQBJKYDJTBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3OS/c16-11-6-10(7-12(17)8-11)14(15(18,19)20)9-22(21)13-4-2-1-3-5-13/h1-9H.
What are the key properties of 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene has a molecular weight of 365.20 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene is sourced from PubChem (CID 131737199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).