4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene

C21H21Cl2F3O3S — CID 58344222

IUPAC4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene
SMILESCC1CCC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2OC(F)(F)F)CC1
InChIInChI=1S/C21H21Cl2F3O3S/c1-13-2-4-14(5-3-13)12-30(27,28)20-9-6-15(10-19(20)29-21(24,25)26)17-8-7-16(22)11-18(17)23/h6-11,13-14H,2-5,12H2,1H3
InChIKeyJWRVDOXEXJMCFC-UHFFFAOYSA-N
MW481.36 g/mol
LogP7.16
Rot. Bonds5

About 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene

4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene (PubChem CID 58344222) has the molecular formula C21H21Cl2F3O3S and a molecular weight of 481.36 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene
PubChem CID58344222
Molecular FormulaC21H21Cl2F3O3S
Molecular Weight481.36 g/mol
Exact Mass480.05
IUPAC Name4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene
SMILESCC1CCC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2OC(F)(F)F)CC1
InChIInChI=1S/C21H21Cl2F3O3S/c1-13-2-4-14(5-3-13)12-30(27,28)20-9-6-15(10-19(20)29-21(24,25)26)17-8-7-16(22)11-18(17)23/h6-11,13-14H,2-5,12H2,1H3
InChIKeyJWRVDOXEXJMCFC-UHFFFAOYSA-N
XLogP7.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene (CID 58344222) is 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene is CC1CCC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2OC(F)(F)F)CC1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene?
The InChIKey is JWRVDOXEXJMCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3O3S/c1-13-2-4-14(5-3-13)12-30(27,28)20-9-6-15(10-19(20)29-21(24,25)26)17-8-7-16(22)11-18(17)23/h6-11,13-14H,2-5,12H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene?
4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene has a molecular weight of 481.36 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 58344222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).