ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate

C13H16O6S — CID 101209161

IUPACethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate
SMILESCCOC(=O)C[13CH](C(=O)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O6S/c1-2-19-13(16)8-12(11(15)9-14)20(17,18)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3/i12+1
InChIKeyWMUYIJOKTZTNHB-HNHCFKFXSA-N
MW301.32 g/mol
LogP0.34
Rot. Bonds7

About ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate

ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate (PubChem CID 101209161) has the molecular formula C13H16O6S and a molecular weight of 301.32 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate
PubChem CID101209161
Molecular FormulaC13H16O6S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Nameethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate
SMILESCCOC(=O)C[13CH](C(=O)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O6S/c1-2-19-13(16)8-12(11(15)9-14)20(17,18)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3/i12+1
InChIKeyWMUYIJOKTZTNHB-HNHCFKFXSA-N
XLogP0.34
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
Methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate
CID 15437508
Ethyl 4-(benzenesulfonyl)-3-hydroxybutanoate
CID 85823466
2-(Benzenesulfonyl)-6-hydroxyheptan-3-one
CID 134864980
methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate
CID 134872443
Ethyl 4-(benzenesulfonyl)-2-oxobutanoate
CID 135040251
Ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate
CID 103485771
Ethyl 5-(2-fluorophenyl)sulfonyl-4-oxopentanoate
CID 103485776
Ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate
CID 103485784

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate (CID 101209161) is ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate is CCOC(=O)C[13CH](C(=O)CO)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate?
The InChIKey is WMUYIJOKTZTNHB-HNHCFKFXSA-N. The full InChI is InChI=1S/C13H16O6S/c1-2-19-13(16)8-12(11(15)9-14)20(17,18)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3/i12+1.
What are the key properties of ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate?
ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate has a molecular weight of 301.32 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate is sourced from PubChem (CID 101209161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).