phenyl 2-(4-methylphenyl)sulfonylacetate

C15H14O4S — CID 102223782

IUPACphenyl 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c1-12-7-9-14(10-8-12)20(17,18)11-15(16)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZBILGXUBFMMFRG-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.37
Rot. Bonds4

About phenyl 2-(4-methylphenyl)sulfonylacetate

phenyl 2-(4-methylphenyl)sulfonylacetate (PubChem CID 102223782) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is phenyl 2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Namephenyl 2-(4-methylphenyl)sulfonylacetate
PubChem CID102223782
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Namephenyl 2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)CC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c1-12-7-9-14(10-8-12)20(17,18)11-15(16)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZBILGXUBFMMFRG-UHFFFAOYSA-N
XLogP2.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
2-oxo-2-phenoxyethanesulfonic acid
CID 23329753
2-(4-methylphenyl)sulfonyl-N,N-diphenylacetamide
CID 3265558
2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 134503885
2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
CID 14709852
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
CID 161494205
CID 161494205
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974035
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
CID 11438530
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of phenyl 2-(4-methylphenyl)sulfonylacetate (CID 102223782) is phenyl 2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for phenyl 2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for phenyl 2-(4-methylphenyl)sulfonylacetate is Cc1ccc(S(=O)(=O)CC(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 2-(4-methylphenyl)sulfonylacetate?
The InChIKey is ZBILGXUBFMMFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-12-7-9-14(10-8-12)20(17,18)11-15(16)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of phenyl 2-(4-methylphenyl)sulfonylacetate?
phenyl 2-(4-methylphenyl)sulfonylacetate has a molecular weight of 290.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 102223782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).