methyl 4-(2-methoxyethylsulfonylmethyl)benzoate

C12H16O5S — CID 43414320

IUPACmethyl 4-(2-methoxyethylsulfonylmethyl)benzoate
SMILESCOCCS(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H16O5S/c1-16-7-8-18(14,15)9-10-3-5-11(6-4-10)12(13)17-2/h3-6H,7-9H2,1-2H3
InChIKeyNFUPUCJXSTVPIC-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.03
Rot. Bonds6

About methyl 4-(2-methoxyethylsulfonylmethyl)benzoate

methyl 4-(2-methoxyethylsulfonylmethyl)benzoate (PubChem CID 43414320) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-(2-methoxyethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methoxyethylsulfonylmethyl)benzoate
PubChem CID43414320
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl 4-(2-methoxyethylsulfonylmethyl)benzoate
SMILESCOCCS(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H16O5S/c1-16-7-8-18(14,15)9-10-3-5-11(6-4-10)12(13)17-2/h3-6H,7-9H2,1-2H3
InChIKeyNFUPUCJXSTVPIC-UHFFFAOYSA-N
XLogP1.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
CID 17225120
methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
CID 102766381
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
CID 58915618
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxyethylsulfonylmethyl)benzoate?
The IUPAC name of methyl 4-(2-methoxyethylsulfonylmethyl)benzoate (CID 43414320) is methyl 4-(2-methoxyethylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 4-(2-methoxyethylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 4-(2-methoxyethylsulfonylmethyl)benzoate is COCCS(=O)(=O)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-methoxyethylsulfonylmethyl)benzoate?
The InChIKey is NFUPUCJXSTVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-16-7-8-18(14,15)9-10-3-5-11(6-4-10)12(13)17-2/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 4-(2-methoxyethylsulfonylmethyl)benzoate?
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate has a molecular weight of 272.32 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxyethylsulfonylmethyl)benzoate is sourced from PubChem (CID 43414320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).