1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one

C22H17Cl3O3S — CID 142859351

IUPAC1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one
SMILESO=C(COc1ccc(Cl)cc1)CS(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl3O3S/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)29(27)14-20(26)13-28-21-11-9-19(25)10-12-21/h1-12,22H,13-14H2
InChIKeySESOLSBDXZOIOB-UHFFFAOYSA-N
MW467.80 g/mol
LogP6.13
Rot. Bonds8

About 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one

1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one (PubChem CID 142859351) has the molecular formula C22H17Cl3O3S and a molecular weight of 467.80 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one
PubChem CID142859351
Molecular FormulaC22H17Cl3O3S
Molecular Weight467.80 g/mol
Exact Mass466.00
IUPAC Name1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one
SMILESO=C(COc1ccc(Cl)cc1)CS(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl3O3S/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)29(27)14-20(26)13-28-21-11-9-19(25)10-12-21/h1-12,22H,13-14H2
InChIKeySESOLSBDXZOIOB-UHFFFAOYSA-N
XLogP6.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.80
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509
1-(4-chlorophenoxy)pent-4-en-2-one
CID 105083082
1-(4-chlorophenoxy)-4-methylhexan-2-one
CID 105091656
1-(4-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-one
CID 22151512
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
2-(4-chlorophenoxy)-N-oxoacetamide
CID 123460876

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one?
The IUPAC name of 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one (CID 142859351) is 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one?
The canonical SMILES for 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one is O=C(COc1ccc(Cl)cc1)CS(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one?
The InChIKey is SESOLSBDXZOIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3O3S/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)29(27)14-20(26)13-28-21-11-9-19(25)10-12-21/h1-12,22H,13-14H2.
What are the key properties of 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one?
1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one has a molecular weight of 467.80 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methylsulfinyl]-3-(4-chlorophenoxy)propan-2-one is sourced from PubChem (CID 142859351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).