2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone

C25H20ClF3O4S — CID 147840898

IUPAC2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(Cl)cc2)cc1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H20ClF3O4S/c26-19-6-10-21(11-7-19)33-20-8-4-16(5-9-20)12-24(30)17-13-23(14-17)34(31,32)22-3-1-2-18(15-22)25(27,28)29/h1-11,15,17,23H,12-14H2
InChIKeyHSYJIRBDCPUIGO-UHFFFAOYSA-N
MW508.95 g/mol
LogP6.52
Rot. Bonds7

About 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone

2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone (PubChem CID 147840898) has the molecular formula C25H20ClF3O4S and a molecular weight of 508.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
PubChem CID147840898
Molecular FormulaC25H20ClF3O4S
Molecular Weight508.95 g/mol
Exact Mass508.07
IUPAC Name2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(Cl)cc2)cc1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H20ClF3O4S/c26-19-6-10-21(11-7-19)33-20-8-4-16(5-9-20)12-24(30)17-13-23(14-17)34(31,32)22-3-1-2-18(15-22)25(27,28)29/h1-11,15,17,23H,12-14H2
InChIKeyHSYJIRBDCPUIGO-UHFFFAOYSA-N
XLogP6.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone (CID 147840898) is 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The canonical SMILES for 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone is O=C(Cc1ccc(Oc2ccc(Cl)cc2)cc1)C1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
The InChIKey is HSYJIRBDCPUIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3O4S/c26-19-6-10-21(11-7-19)33-20-8-4-16(5-9-20)12-24(30)17-13-23(14-17)34(31,32)22-3-1-2-18(15-22)25(27,28)29/h1-11,15,17,23H,12-14H2.
What are the key properties of 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone?
2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone has a molecular weight of 508.95 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)phenyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone is sourced from PubChem (CID 147840898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).