methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate

C21H16Cl2O4S — CID 12531901

IUPACmethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate
SMILESCOC(=O)C(Oc1ccc(Cl)cc1)c1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16Cl2O4S/c1-26-21(24)20(27-17-8-4-15(22)5-9-17)14-2-10-18(11-3-14)28(25)19-12-6-16(23)7-13-19/h2-13,20H,1H3
InChIKeyMLQJXFZRNKLNCE-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.45
Rot. Bonds6

About methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate

methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate (PubChem CID 12531901) has the molecular formula C21H16Cl2O4S and a molecular weight of 435.33 g/mol. Its IUPAC name is methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate
PubChem CID12531901
Molecular FormulaC21H16Cl2O4S
Molecular Weight435.33 g/mol
Exact Mass434.01
IUPAC Namemethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate
SMILESCOC(=O)C(Oc1ccc(Cl)cc1)c1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16Cl2O4S/c1-26-21(24)20(27-17-8-4-15(22)5-9-17)14-2-10-18(11-3-14)28(25)19-12-6-16(23)7-13-19/h2-13,20H,1H3
InChIKeyMLQJXFZRNKLNCE-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate?
The IUPAC name of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate (CID 12531901) is methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate is COC(=O)C(Oc1ccc(Cl)cc1)c1ccc(S(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate?
The InChIKey is MLQJXFZRNKLNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O4S/c1-26-21(24)20(27-17-8-4-15(22)5-9-17)14-2-10-18(11-3-14)28(25)19-12-6-16(23)7-13-19/h2-13,20H,1H3.
What are the key properties of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate?
methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate has a molecular weight of 435.33 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenyl)sulfinylphenyl]acetate is sourced from PubChem (CID 12531901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).