5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one

C13H14O4S — CID 10858409

IUPAC5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one
SMILESC=C1COC(=O)CC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O4S/c1-9-3-5-11(6-4-9)18(15,16)12-7-13(14)17-8-10(12)2/h3-6,12H,2,7-8H2,1H3
InChIKeyARYLKAWBUBSCPW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.64
Rot. Bonds2

About 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one

5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one (PubChem CID 10858409) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one.

Molecular Properties

Compound Name5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one
PubChem CID10858409
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one
SMILESC=C1COC(=O)CC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O4S/c1-9-3-5-11(6-4-9)18(15,16)12-7-13(14)17-8-10(12)2/h3-6,12H,2,7-8H2,1H3
InChIKeyARYLKAWBUBSCPW-UHFFFAOYSA-N
XLogP1.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one?
The IUPAC name of 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one (CID 10858409) is 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one.
What is the SMILES notation for 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one?
The canonical SMILES for 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one is C=C1COC(=O)CC1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one?
The InChIKey is ARYLKAWBUBSCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9-3-5-11(6-4-9)18(15,16)12-7-13(14)17-8-10(12)2/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one?
5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-4-(4-methylphenyl)sulfonyloxan-2-one is sourced from PubChem (CID 10858409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).