methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate

C14H18O5S — CID 107746500

IUPACmethyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CCOC2C)cc1
InChIInChI=1S/C14H18O5S/c1-10-13(7-8-19-10)20(16,17)9-11-3-5-12(6-4-11)14(15)18-2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyIMTIPDNRWYOXQS-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.57
Rot. Bonds4

About methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate

methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate (PubChem CID 107746500) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
PubChem CID107746500
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CCOC2C)cc1
InChIInChI=1S/C14H18O5S/c1-10-13(7-8-19-10)20(16,17)9-11-3-5-12(6-4-11)14(15)18-2/h3-6,10,13H,7-9H2,1-2H3
InChIKeyIMTIPDNRWYOXQS-UHFFFAOYSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746480
2-(2-methyloxolan-3-yl)sulfonyl-1-phenylethanone
CID 107764032
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 113336436
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
methyl 4-[[cyclopropyl(2-hydroxyethyl)sulfamoyl]methyl]benzoate
CID 43577601
methyl 4-[(2-aminocyclopropyl)sulfamoylmethyl]benzoate
CID 43597111
3-(chloromethylsulfonyl)-2-methyloxolane
CID 107746968
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyloxolane-3-sulfonamide
CID 75524537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate (CID 107746500) is methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)C2CCOC2C)cc1.
What is the InChIKey of methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
The InChIKey is IMTIPDNRWYOXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-13(7-8-19-10)20(16,17)9-11-3-5-12(6-4-11)14(15)18-2/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate has a molecular weight of 298.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate is sourced from PubChem (CID 107746500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).