methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate

C16H15ClO4S — CID 1363556

IUPACmethyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO4S/c1-21-16(18)15(11-12-5-3-2-4-6-12)22(19,20)14-9-7-13(17)8-10-14/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyYQIUQNDXOWAXRH-HNNXBMFYSA-N
MW338.81 g/mol
LogP2.90
Rot. Bonds5

About methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate

methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate (PubChem CID 1363556) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
PubChem CID1363556
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Namemethyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO4S/c1-21-16(18)15(11-12-5-3-2-4-6-12)22(19,20)14-9-7-13(17)8-10-14/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyYQIUQNDXOWAXRH-HNNXBMFYSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
CID 6977133
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate
CID 10969265
methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
CID 114242224
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate
CID 21006226
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate (CID 1363556) is methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate?
The InChIKey is YQIUQNDXOWAXRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-21-16(18)15(11-12-5-3-2-4-6-12)22(19,20)14-9-7-13(17)8-10-14/h2-10,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate?
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate has a molecular weight of 338.81 g/mol, XLogP of 2.90, 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-phenylpropanoate is sourced from PubChem (CID 1363556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).