1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one

C22H16Cl2F2O4S — CID 10254790

IUPAC1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one
SMILESO=C(COc1ccc(F)cc1F)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2F2O4S/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)31(28,29)13-19(27)12-30-21-10-9-18(25)11-20(21)26/h1-11,22H,12-13H2
InChIKeyDQFRRALXWDPMAZ-UHFFFAOYSA-N
MW485.34 g/mol
LogP5.42
Rot. Bonds8

About 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one

1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one (PubChem CID 10254790) has the molecular formula C22H16Cl2F2O4S and a molecular weight of 485.34 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one
PubChem CID10254790
Molecular FormulaC22H16Cl2F2O4S
Molecular Weight485.34 g/mol
Exact Mass484.01
IUPAC Name1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one
SMILESO=C(COc1ccc(F)cc1F)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2F2O4S/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)31(28,29)13-19(27)12-30-21-10-9-18(25)11-20(21)26/h1-11,22H,12-13H2
InChIKeyDQFRRALXWDPMAZ-UHFFFAOYSA-N
XLogP5.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one?
The IUPAC name of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one (CID 10254790) is 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one?
The canonical SMILES for 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one is O=C(COc1ccc(F)cc1F)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one?
The InChIKey is DQFRRALXWDPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2O4S/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)31(28,29)13-19(27)12-30-21-10-9-18(25)11-20(21)26/h1-11,22H,12-13H2.
What are the key properties of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one?
1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one has a molecular weight of 485.34 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methylsulfonyl]-3-(2,4-difluorophenoxy)propan-2-one is sourced from PubChem (CID 10254790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).