methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C12H13NO5S — CID 175653410

IUPACmethyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccc(C)cc2)=NO1
InChIInChI=1S/C12H13NO5S/c1-8-3-5-9(6-4-8)19(15,16)11-7-10(18-13-11)12(14)17-2/h3-6,10H,7H2,1-2H3
InChIKeyMRUKEQPMNQJYLG-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.04
Rot. Bonds2

About methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 175653410) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID175653410
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccc(C)cc2)=NO1
InChIInChI=1S/C12H13NO5S/c1-8-3-5-9(6-4-8)19(15,16)11-7-10(18-13-11)12(14)17-2/h3-6,10H,7H2,1-2H3
InChIKeyMRUKEQPMNQJYLG-UHFFFAOYSA-N
XLogP1.04
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
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trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 135022396
methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11823867

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 175653410) is methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(S(=O)(=O)c2ccc(C)cc2)=NO1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is MRUKEQPMNQJYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-8-3-5-9(6-4-8)19(15,16)11-7-10(18-13-11)12(14)17-2/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 175653410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).