1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene

C15H8Cl3F3S — CID 118270156

IUPAC1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene
SMILESFC(F)(F)/C(=C/Sc1ccccc1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C15H8Cl3F3S/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-22-10-4-2-1-3-5-10/h1-8H/b11-8+
InChIKeySYKIPPWNWLGBQS-DHZHZOJOSA-N
MW383.65 g/mol
LogP7.34
Rot. Bonds3

About 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene

1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene (PubChem CID 118270156) has the molecular formula C15H8Cl3F3S and a molecular weight of 383.65 g/mol. Its IUPAC name is 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene
PubChem CID118270156
Molecular FormulaC15H8Cl3F3S
Molecular Weight383.65 g/mol
Exact Mass381.94
IUPAC Name1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene
SMILESFC(F)(F)/C(=C/Sc1ccccc1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C15H8Cl3F3S/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-22-10-4-2-1-3-5-10/h1-8H/b11-8+
InChIKeySYKIPPWNWLGBQS-DHZHZOJOSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.65
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene?
The IUPAC name of 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene (CID 118270156) is 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene.
What is the SMILES notation for 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene?
The canonical SMILES for 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene is FC(F)(F)/C(=C/Sc1ccccc1)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene?
The InChIKey is SYKIPPWNWLGBQS-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H8Cl3F3S/c16-12-6-9(7-13(17)14(12)18)11(15(19,20)21)8-22-10-4-2-1-3-5-10/h1-8H/b11-8+.
What are the key properties of 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene?
1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene has a molecular weight of 383.65 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]benzene is sourced from PubChem (CID 118270156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).