ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate

C14H18O6S — CID 60730472

IUPACethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C14H18O6S/c1-4-20-14(16)9-21(17,18)8-12-7-11(10(2)15)5-6-13(12)19-3/h5-7H,4,8-9H2,1-3H3
InChIKeyZQZIYPRZXCMCES-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.38
Rot. Bonds7

About ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate

ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate (PubChem CID 60730472) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
PubChem CID60730472
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Nameethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C14H18O6S/c1-4-20-14(16)9-21(17,18)8-12-7-11(10(2)15)5-6-13(12)19-3/h5-7H,4,8-9H2,1-3H3
InChIKeyZQZIYPRZXCMCES-UHFFFAOYSA-N
XLogP1.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
CID 64674988
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
CID 60776413
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-N-quinolin-8-ylacetamide
CID 9115384
ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
CID 106794457
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
1-[2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]ethyl]pyridin-2-one
CID 167849118
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate?
The IUPAC name of ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate (CID 60730472) is ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)Cc1cc(C(C)=O)ccc1OC.
What is the InChIKey of ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate?
The InChIKey is ZQZIYPRZXCMCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-4-20-14(16)9-21(17,18)8-12-7-11(10(2)15)5-6-13(12)19-3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate?
ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate has a molecular weight of 314.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate is sourced from PubChem (CID 60730472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).