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

C17H14Cl2F2OS — CID 126607284

IUPAC1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene
SMILESCCC(F)(F)/C(=C/S(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2F2OS/c1-2-17(20,21)16(12-8-13(18)10-14(19)9-12)11-23(22)15-6-4-3-5-7-15/h3-11H,2H2,1H3/b16-11+
InChIKeyKUEIACFVDLNEHI-LFIBNONCSA-N
MW375.27 g/mol
LogP6.19
Rot. Bonds5

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

1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene (PubChem CID 126607284) has the molecular formula C17H14Cl2F2OS and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene
PubChem CID126607284
Molecular FormulaC17H14Cl2F2OS
Molecular Weight375.27 g/mol
Exact Mass374.01
IUPAC Name1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene
SMILESCCC(F)(F)/C(=C/S(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2F2OS/c1-2-17(20,21)16(12-8-13(18)10-14(19)9-12)11-23(22)15-6-4-3-5-7-15/h3-11H,2H2,1H3/b16-11+
InChIKeyKUEIACFVDLNEHI-LFIBNONCSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.27
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
CID 131737199
5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
CID 118344758
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
[(E)-3-(benzenesulfonyl)-2-(3,5-dichlorophenyl)-1,1-difluoroprop-2-enyl]phosphane
CID 126607225
[(Z)-2-(benzenesulfinyl)-1-chloroethenyl]benzene
CID 139262815
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
[(S)-[(Z)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene
CID 134889626
[(E)-1-(benzenesulfinyl)hex-1-en-2-yl]benzene
CID 138974661
(Z)-3-(benzenesulfinyl)-2-iodoprop-2-en-1-ol
CID 101088179
(E)-4-(benzenesulfinyl)-3-bromo-2-methylbut-3-en-2-ol
CID 134935679
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene?
The IUPAC name of 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene (CID 126607284) is 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene.
What is the SMILES notation for 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene?
The canonical SMILES for 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene is CCC(F)(F)/C(=C/S(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene?
The InChIKey is KUEIACFVDLNEHI-LFIBNONCSA-N. The full InChI is InChI=1S/C17H14Cl2F2OS/c1-2-17(20,21)16(12-8-13(18)10-14(19)9-12)11-23(22)15-6-4-3-5-7-15/h3-11H,2H2,1H3/b16-11+.
What are the key properties of 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene?
1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene has a molecular weight of 375.27 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(benzenesulfinyl)-3,3-difluoropent-1-en-2-yl]-3,5-dichlorobenzene is sourced from PubChem (CID 126607284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).