methyl 3-(2-phenylethylsulfonyl)propanoate

C12H16O4S — CID 134895855

IUPACmethyl 3-(2-phenylethylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C12H16O4S/c1-16-12(13)8-10-17(14,15)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyKGGBMFSEVKBKGT-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.21
Rot. Bonds6

About methyl 3-(2-phenylethylsulfonyl)propanoate

methyl 3-(2-phenylethylsulfonyl)propanoate (PubChem CID 134895855) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 3-(2-phenylethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-phenylethylsulfonyl)propanoate
PubChem CID134895855
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 3-(2-phenylethylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C12H16O4S/c1-16-12(13)8-10-17(14,15)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyKGGBMFSEVKBKGT-UHFFFAOYSA-N
XLogP1.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Tolylsulphonyl)acetic acid
CID 77538
2-Benzhydrylsulfonylacetic acid
CID 270960
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Methyl 3-(benzylthio)propionate
CID 220052
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
Methyl (benzylthio)acetate
CID 562502
[(4-Fluorobenzyl)sulfonyl]acetic acid
CID 11447598
Modafinil ester
CID 29984875
Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
3-[(2-Fluorobenzyl)sulfonyl]propanoic acid
CID 3236323
3-[(4-Methylbenzyl)sulfonyl]propanoic acid
CID 5079850
Ethyl 2-phenylmethanesulfonylacetate
CID 13896876

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-phenylethylsulfonyl)propanoate?
The IUPAC name of methyl 3-(2-phenylethylsulfonyl)propanoate (CID 134895855) is methyl 3-(2-phenylethylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(2-phenylethylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(2-phenylethylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)CCc1ccccc1.
What is the InChIKey of methyl 3-(2-phenylethylsulfonyl)propanoate?
The InChIKey is KGGBMFSEVKBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-16-12(13)8-10-17(14,15)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of methyl 3-(2-phenylethylsulfonyl)propanoate?
methyl 3-(2-phenylethylsulfonyl)propanoate has a molecular weight of 256.32 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenylethylsulfonyl)propanoate is sourced from PubChem (CID 134895855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).