1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene

C15H10ClF3O2S — CID 85434227

IUPAC1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene
SMILESO=S(=O)(C=Cc1ccc(F)c(F)c1F)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3O2S/c16-12-4-1-10(2-5-12)9-22(20,21)8-7-11-3-6-13(17)15(19)14(11)18/h1-8H,9H2
InChIKeyXDWZXCYPQKIGKK-UHFFFAOYSA-N
MW346.76 g/mol
LogP4.34
Rot. Bonds4

About 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene

1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene (PubChem CID 85434227) has the molecular formula C15H10ClF3O2S and a molecular weight of 346.76 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene
PubChem CID85434227
Molecular FormulaC15H10ClF3O2S
Molecular Weight346.76 g/mol
Exact Mass346.00
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene
SMILESO=S(=O)(C=Cc1ccc(F)c(F)c1F)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF3O2S/c16-12-4-1-10(2-5-12)9-22(20,21)8-7-11-3-6-13(17)15(19)14(11)18/h1-8H,9H2
InChIKeyXDWZXCYPQKIGKK-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]furan
CID 85054674
1,4-bis[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]benzene
CID 5388092
methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
CID 89368182
1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene
CID 85326572
(4-chlorophenyl)methanesulfonic acid
CID 13354140
methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate
CID 106435818
1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene
CID 91462317
3-[2-[(4-fluorophenyl)methylsulfonyl]ethenyl]furan
CID 173247017
1,2-dichloro-4-[2-(4-fluorophenyl)ethenylsulfonylmethyl]benzene
CID 54262996
3-(2,3,4-trifluorophenyl)prop-2-enal
CID 73413418
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methylbenzene
CID 14087488
1-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-2-(trifluoromethyl)benzene
CID 22065294

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene (CID 85434227) is 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene is O=S(=O)(C=Cc1ccc(F)c(F)c1F)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene?
The InChIKey is XDWZXCYPQKIGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O2S/c16-12-4-1-10(2-5-12)9-22(20,21)8-7-11-3-6-13(17)15(19)14(11)18/h1-8H,9H2.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene?
1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene has a molecular weight of 346.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 85434227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).