methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate

C16H13Cl3O4S — CID 2741003

IUPACmethyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13Cl3O4S/c1-23-16(20)15(8-10-2-3-12(18)9-14(10)19)24(21,22)13-6-4-11(17)5-7-13/h2-7,9,15H,8H2,1H3
InChIKeyDBHGAHWEMFITEO-UHFFFAOYSA-N
MW407.70 g/mol
LogP4.20
Rot. Bonds5

About methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate

methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate (PubChem CID 2741003) has the molecular formula C16H13Cl3O4S and a molecular weight of 407.70 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
PubChem CID2741003
Molecular FormulaC16H13Cl3O4S
Molecular Weight407.70 g/mol
Exact Mass405.96
IUPAC Namemethyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13Cl3O4S/c1-23-16(20)15(8-10-2-3-12(18)9-14(10)19)24(21,22)13-6-4-11(17)5-7-13/h2-7,9,15H,8H2,1H3
InChIKeyDBHGAHWEMFITEO-UHFFFAOYSA-N
XLogP4.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate (CID 2741003) is methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate is COC(=O)C(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
The InChIKey is DBHGAHWEMFITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O4S/c1-23-16(20)15(8-10-2-3-12(18)9-14(10)19)24(21,22)13-6-4-11(17)5-7-13/h2-7,9,15H,8H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate has a molecular weight of 407.70 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate is sourced from PubChem (CID 2741003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).