ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate

C14H18O6S — CID 103485778

IUPACethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C14H18O6S/c1-3-20-14(16)8-7-11(15)10-21(17,18)13-6-4-5-12(9-13)19-2/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyVZBCKEIWBSATKG-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.38
Rot. Bonds8

About ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate

ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate (PubChem CID 103485778) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
PubChem CID103485778
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Nameethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C14H18O6S/c1-3-20-14(16)8-7-11(15)10-21(17,18)13-6-4-5-12(9-13)19-2/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyVZBCKEIWBSATKG-UHFFFAOYSA-N
XLogP1.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
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CID 64641956
N-(2-aminoethyl)-2-(3-methoxyphenyl)sulfonylacetamide
CID 64696966
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
1-(4-bromophenyl)-2-(3-methoxyphenyl)sulfonylethanone
CID 64641583
ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
CID 175343436
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64689740
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
[(3-methoxyphenyl)sulfonylamino] butanoate
CID 90797879

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate?
The IUPAC name of ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate (CID 103485778) is ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate is CCOC(=O)CCC(=O)CS(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate?
The InChIKey is VZBCKEIWBSATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-3-20-14(16)8-7-11(15)10-21(17,18)13-6-4-5-12(9-13)19-2/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate?
ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate has a molecular weight of 314.36 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate is sourced from PubChem (CID 103485778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).