1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C20H27F3O4S — CID 58144128

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F3O4S/c1-19(2,3)28(25,26)13-15-4-8-16(9-5-15)18(24)12-14-6-10-17(11-7-14)27-20(21,22)23/h6-7,10-11,15-16H,4-5,8-9,12-13H2,1-3H3
InChIKeyZUJUWNCHQYNACD-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.72
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58144128) has the molecular formula C20H27F3O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID58144128
Molecular FormulaC20H27F3O4S
Molecular Weight420.49 g/mol
Exact Mass420.16
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F3O4S/c1-19(2,3)28(25,26)13-15-4-8-16(9-5-15)18(24)12-14-6-10-17(11-7-14)27-20(21,22)23/h6-7,10-11,15-16H,4-5,8-9,12-13H2,1-3H3
InChIKeyZUJUWNCHQYNACD-UHFFFAOYSA-N
XLogP4.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 58144128) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ZUJUWNCHQYNACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O4S/c1-19(2,3)28(25,26)13-15-4-8-16(9-5-15)18(24)12-14-6-10-17(11-7-14)27-20(21,22)23/h6-7,10-11,15-16H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58144128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).