methyl 3-benzylsulfinyl-2-phenylpropanoate

C17H18O3S — CID 64558852

IUPACmethyl 3-benzylsulfinyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-20-17(18)16(15-10-6-3-7-11-15)13-21(19)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3
InChIKeyNGFAOFDEMXOKIA-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.89
Rot. Bonds6

About methyl 3-benzylsulfinyl-2-phenylpropanoate

methyl 3-benzylsulfinyl-2-phenylpropanoate (PubChem CID 64558852) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 3-benzylsulfinyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfinyl-2-phenylpropanoate
PubChem CID64558852
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Namemethyl 3-benzylsulfinyl-2-phenylpropanoate
SMILESCOC(=O)C(CS(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3S/c1-20-17(18)16(15-10-6-3-7-11-15)13-21(19)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3
InChIKeyNGFAOFDEMXOKIA-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 5-oxo-2,7-diphenylheptanoate
CID 177492008
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
1-benzylsulfinyl-3-(ethylamino)propan-2-ol
CID 115476936
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
methyl 2-phenylheptanoate
CID 143443478
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfinyl-2-phenylpropanoate?
The IUPAC name of methyl 3-benzylsulfinyl-2-phenylpropanoate (CID 64558852) is methyl 3-benzylsulfinyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-benzylsulfinyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-benzylsulfinyl-2-phenylpropanoate is COC(=O)C(CS(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-benzylsulfinyl-2-phenylpropanoate?
The InChIKey is NGFAOFDEMXOKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-20-17(18)16(15-10-6-3-7-11-15)13-21(19)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3.
What are the key properties of methyl 3-benzylsulfinyl-2-phenylpropanoate?
methyl 3-benzylsulfinyl-2-phenylpropanoate has a molecular weight of 302.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfinyl-2-phenylpropanoate is sourced from PubChem (CID 64558852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).