2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene

C23H20ClF3OS — CID 91807070

IUPAC2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(SCCCCc2ccccc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClF3OS/c24-19-11-6-10-18(15-19)21-16-20(12-13-22(21)28-23(25,26)27)29-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15-16H,4-5,9,14H2
InChIKeyJDOSAFPQPHVDTQ-UHFFFAOYSA-N
MW436.93 g/mol
LogP8.02
Rot. Bonds8

About 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene

2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene (PubChem CID 91807070) has the molecular formula C23H20ClF3OS and a molecular weight of 436.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene
PubChem CID91807070
Molecular FormulaC23H20ClF3OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(SCCCCc2ccccc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClF3OS/c24-19-11-6-10-18(15-19)21-16-20(12-13-22(21)28-23(25,26)27)29-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15-16H,4-5,9,14H2
InChIKeyJDOSAFPQPHVDTQ-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.93
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene (CID 91807070) is 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(SCCCCc2ccccc2)cc1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene?
The InChIKey is JDOSAFPQPHVDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3OS/c24-19-11-6-10-18(15-19)21-16-20(12-13-22(21)28-23(25,26)27)29-14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-13,15-16H,4-5,9,14H2.
What are the key properties of 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene?
2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene has a molecular weight of 436.93 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(4-phenylbutylsulfanyl)-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 91807070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).