3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one

C13H14O4S — CID 14572159

IUPAC3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
SMILESC=C1CC(CS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C13H14O4S/c1-9-3-5-12(6-4-9)18(15,16)8-11-7-10(2)13(14)17-11/h3-6,11H,2,7-8H2,1H3
InChIKeyLJWQLQWVKCPCLJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.64
Rot. Bonds3

About 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one

3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one (PubChem CID 14572159) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
PubChem CID14572159
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
SMILESC=C1CC(CS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C13H14O4S/c1-9-3-5-12(6-4-9)18(15,16)8-11-7-10(2)13(14)17-11/h3-6,11H,2,7-8H2,1H3
InChIKeyLJWQLQWVKCPCLJ-UHFFFAOYSA-N
XLogP1.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The IUPAC name of 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one (CID 14572159) is 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one is C=C1CC(CS(=O)(=O)c2ccc(C)cc2)OC1=O.
What is the InChIKey of 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
The InChIKey is LJWQLQWVKCPCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9-3-5-12(6-4-9)18(15,16)8-11-7-10(2)13(14)17-11/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one?
3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one is sourced from PubChem (CID 14572159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).