1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene

C15H19F3O3S — CID 67054867

IUPAC1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCOC1(C)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3O3S/c1-14(21-2)8-6-12(7-9-14)22(19,20)13-5-3-4-11(10-13)15(16,17)18/h3-5,10,12H,6-9H2,1-2H3
InChIKeyBCMQTERLRKCAOL-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.83
Rot. Bonds3

About 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene

1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene (PubChem CID 67054867) has the molecular formula C15H19F3O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene
PubChem CID67054867
Molecular FormulaC15H19F3O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCOC1(C)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3O3S/c1-14(21-2)8-6-12(7-9-14)22(19,20)13-5-3-4-11(10-13)15(16,17)18/h3-5,10,12H,6-9H2,1-2H3
InChIKeyBCMQTERLRKCAOL-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene (CID 67054867) is 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene is COC1(C)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is BCMQTERLRKCAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3S/c1-14(21-2)8-6-12(7-9-14)22(19,20)13-5-3-4-11(10-13)15(16,17)18/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene?
1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene has a molecular weight of 336.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 67054867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).