dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate

C9H11NO7S — CID 102953729

IUPACdimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(CS(C)(=O)=O)oc1C(=O)OC
InChIInChI=1S/C9H11NO7S/c1-15-8(11)6-7(9(12)16-2)17-5(10-6)4-18(3,13)14/h4H2,1-3H3
InChIKeyXNFMPVCKADXEDN-UHFFFAOYSA-N
MW277.25 g/mol
LogP-0.21
Rot. Bonds4

About dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate

dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953729) has the molecular formula C9H11NO7S and a molecular weight of 277.25 g/mol. Its IUPAC name is dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953729
Molecular FormulaC9H11NO7S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Namedimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(CS(C)(=O)=O)oc1C(=O)OC
InChIInChI=1S/C9H11NO7S/c1-15-8(11)6-7(9(12)16-2)17-5(10-6)4-18(3,13)14/h4H2,1-3H3
InChIKeyXNFMPVCKADXEDN-UHFFFAOYSA-N
XLogP-0.21
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 2-(3-methoxy-2-methylpropyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953731
dimethyl 2-[(3-ethoxycyclobutyl)methyl]-1,3-oxazole-4,5-dicarboxylate
CID 103162282
dimethyl 2-methyl-1,3-oxazole-4,5-dicarboxylate
CID 104865012
dimethyl 2-[2-(furan-2-yl)ethyl]-1,3-oxazole-4,5-dicarboxylate
CID 102953727
dimethyl 2-(6-bicyclo[3.1.0]hexanyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953604
dimethyl 2-(3-methylbutan-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953728
dimethyl 2-(2-methyl-3-pyridinyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953601
methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
CID 164907491
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
methyl 5-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylate
CID 164907541
methyl 2-(cyclobutylmethyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 103167338

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate (CID 102953729) is dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(CS(C)(=O)=O)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is XNFMPVCKADXEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO7S/c1-15-8(11)6-7(9(12)16-2)17-5(10-6)4-18(3,13)14/h4H2,1-3H3.
What are the key properties of dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 277.25 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).