1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene

C15H7Cl2F5OS — CID 11165519

IUPAC1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(/C=C/c1c(F)c(F)c(F)c(F)c1F)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl2F5OS/c16-9-2-1-7(5-10(9)17)6-24(23)4-3-8-11(18)13(20)15(22)14(21)12(8)19/h1-5H,6H2/b4-3+
InChIKeyWZDHZLZRVPWNKR-ONEGZZNKSA-N
MW401.18 g/mol
LogP5.61
Rot. Bonds4

About 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene

1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 11165519) has the molecular formula C15H7Cl2F5OS and a molecular weight of 401.18 g/mol. Its IUPAC name is 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID11165519
Molecular FormulaC15H7Cl2F5OS
Molecular Weight401.18 g/mol
Exact Mass399.95
IUPAC Name1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(/C=C/c1c(F)c(F)c(F)c(F)c1F)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl2F5OS/c16-9-2-1-7(5-10(9)17)6-24(23)4-3-8-11(18)13(20)15(22)14(21)12(8)19/h1-5H,6H2/b4-3+
InChIKeyWZDHZLZRVPWNKR-ONEGZZNKSA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene (CID 11165519) is 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene is O=S(/C=C/c1c(F)c(F)c(F)c(F)c1F)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is WZDHZLZRVPWNKR-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H7Cl2F5OS/c16-9-2-1-7(5-10(9)17)6-24(23)4-3-8-11(18)13(20)15(22)14(21)12(8)19/h1-5H,6H2/b4-3+.
What are the key properties of 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene?
1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 401.18 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(3,4-dichlorophenyl)methylsulfinyl]ethenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 11165519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).