1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene

C14H9Cl2F3OS — CID 134118808

IUPAC1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene
SMILESCS(=O)c1cc(C(F)(F)F)ccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2F3OS/c1-21(20)13-6-8(14(17,18)19)2-4-11(13)10-5-3-9(15)7-12(10)16/h2-7H,1H3
InChIKeyNJCWTQLSBWVVGZ-UHFFFAOYSA-N
MW353.19 g/mol
LogP5.42
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene

1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene (PubChem CID 134118808) has the molecular formula C14H9Cl2F3OS and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene
PubChem CID134118808
Molecular FormulaC14H9Cl2F3OS
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Name1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene
SMILESCS(=O)c1cc(C(F)(F)F)ccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2F3OS/c1-21(20)13-6-8(14(17,18)19)2-4-11(13)10-5-3-9(15)7-12(10)16/h2-7H,1H3
InChIKeyNJCWTQLSBWVVGZ-UHFFFAOYSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.19
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene (CID 134118808) is 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene is CS(=O)c1cc(C(F)(F)F)ccc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene?
The InChIKey is NJCWTQLSBWVVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3OS/c1-21(20)13-6-8(14(17,18)19)2-4-11(13)10-5-3-9(15)7-12(10)16/h2-7H,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene?
1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene has a molecular weight of 353.19 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-methylsulfinyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134118808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).