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

C16H13Cl3O4S — CID 6977133

IUPACmethyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@H](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/t15-/m0/s1
InChIKeyDBHGAHWEMFITEO-HNNXBMFYSA-N
MW407.70 g/mol
LogP4.20
Rot. Bonds5

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

methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate (PubChem CID 6977133) has the molecular formula C16H13Cl3O4S and a molecular weight of 407.70 g/mol. Its IUPAC name is methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
PubChem CID6977133
Molecular FormulaC16H13Cl3O4S
Molecular Weight407.70 g/mol
Exact Mass405.96
IUPAC Namemethyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@H](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/t15-/m0/s1
InChIKeyDBHGAHWEMFITEO-HNNXBMFYSA-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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Related Compounds

methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
methyl (2R)-2-(2-bromophenyl)-3-(2,4-dichlorophenyl)propanoate
CID 125467743
2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)propan-1-amine
CID 83977293
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
2-chloro-3-(2,4-dichlorophenyl)propanamide
CID 82054649
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
methyl 4-(2,4-dichlorophenyl)-3-(ethylamino)butanoate
CID 82351330
(2S)-N-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-2-methylsulfonylpropanamide
CID 95281623
methyl (2R)-3-(2,4-dichlorophenyl)-2-[(5R)-5-methylcyclodecyl]propanoate
CID 134591238

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate (CID 6977133) is methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
The InChIKey is DBHGAHWEMFITEO-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate?
methyl (2S)-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 (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate is sourced from PubChem (CID 6977133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).