methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate

C14H18O5S — CID 167992070

IUPACmethyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)CCC1CCCO1
InChIInChI=1S/C14H18O5S/c1-18-14(15)12-6-2-3-7-13(12)20(16,17)10-8-11-5-4-9-19-11/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyRKZUDUXCLLBNDV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.82
Rot. Bonds5

About methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate

methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate (PubChem CID 167992070) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate
PubChem CID167992070
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)CCC1CCCO1
InChIInChI=1S/C14H18O5S/c1-18-14(15)12-6-2-3-7-13(12)20(16,17)10-8-11-5-4-9-19-11/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyRKZUDUXCLLBNDV-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
methyl 2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoate
CID 102920398
N-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylbenzamide
CID 27260765
methyl 2-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzoate
CID 65166161
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835
N-[4-[2-(oxolan-2-yl)ethylsulfonyl]phenyl]benzamide
CID 163920105
methyl 2-(aminomethylsulfonyl)benzoate
CID 71067036
dimethyl 2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 26268965
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
2-[2-(2-methoxyphenyl)sulfonylethyl]-1,3-dioxane
CID 66474370
methyl 2-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]benzoate
CID 103836080
methyl 2-[[2-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109133582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate?
The IUPAC name of methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate (CID 167992070) is methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate.
What is the SMILES notation for methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate?
The canonical SMILES for methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)CCC1CCCO1.
What is the InChIKey of methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate?
The InChIKey is RKZUDUXCLLBNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-18-14(15)12-6-2-3-7-13(12)20(16,17)10-8-11-5-4-9-19-11/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate?
methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate has a molecular weight of 298.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate is sourced from PubChem (CID 167992070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).