4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one

C14H17NO4S — CID 166761770

IUPAC4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)Cc2c[nH]oc2=O)cc1
InChIInChI=1S/C14H17NO4S/c1-10-4-6-12(7-5-10)20(17,18)14(2,3)8-11-9-15-19-13(11)16/h4-7,9,15H,8H2,1-3H3
InChIKeyUCXZYDBTBCZUAL-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.07
Rot. Bonds4

About 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one

4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one (PubChem CID 166761770) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one
PubChem CID166761770
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)Cc2c[nH]oc2=O)cc1
InChIInChI=1S/C14H17NO4S/c1-10-4-6-12(7-5-10)20(17,18)14(2,3)8-11-9-15-19-13(11)16/h4-7,9,15H,8H2,1-3H3
InChIKeyUCXZYDBTBCZUAL-UHFFFAOYSA-N
XLogP2.07
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-methylbenzenesulfonic acid;tritert-butylphosphane
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1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
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CID 14008088
N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
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1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
2-methyl-2-(1H-pyrrol-3-ylsulfonyl)propan-1-ol
CID 116855267
3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol
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CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one (CID 166761770) is 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one is Cc1ccc(S(=O)(=O)C(C)(C)Cc2c[nH]oc2=O)cc1.
What is the InChIKey of 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one?
The InChIKey is UCXZYDBTBCZUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-4-6-12(7-5-10)20(17,18)14(2,3)8-11-9-15-19-13(11)16/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one?
4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one has a molecular weight of 295.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-(4-methylphenyl)sulfonylpropyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 166761770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).