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

C22H25F3O3S — CID 58344135

IUPAC1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
SMILESCc1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)CC3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C22H25F3O3S/c1-15-3-7-17(8-4-15)14-29(26,27)21-12-11-19(13-20(21)28-22(23,24)25)18-9-5-16(2)6-10-18/h5-6,9-13,15,17H,3-4,7-8,14H2,1-2H3
InChIKeyTYXCKAWTTNCDBD-UHFFFAOYSA-N
MW426.50 g/mol
LogP6.16
Rot. Bonds5

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

1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene (PubChem CID 58344135) has the molecular formula C22H25F3O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
PubChem CID58344135
Molecular FormulaC22H25F3O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
SMILESCc1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)CC3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C22H25F3O3S/c1-15-3-7-17(8-4-15)14-29(26,27)21-12-11-19(13-20(21)28-22(23,24)25)18-9-5-16(2)6-10-18/h5-6,9-13,15,17H,3-4,7-8,14H2,1-2H3
InChIKeyTYXCKAWTTNCDBD-UHFFFAOYSA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene (CID 58344135) is 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene is Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)CC3)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene?
The InChIKey is TYXCKAWTTNCDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3S/c1-15-3-7-17(8-4-15)14-29(26,27)21-12-11-19(13-20(21)28-22(23,24)25)18-9-5-16(2)6-10-18/h5-6,9-13,15,17H,3-4,7-8,14H2,1-2H3.
What are the key properties of 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene?
1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene has a molecular weight of 426.50 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 58344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).