bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate

C21H22O9S2 — CID 175260933

IUPACbis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
SMILESCC(C(=O)OS(C)(=O)=O)(C(=O)C(C)(C(=O)OS(C)(=O)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O9S2/c1-20(15-11-7-5-8-12-15,18(23)29-31(3,25)26)17(22)21(2,16-13-9-6-10-14-16)19(24)30-32(4,27)28/h5-14H,1-4H3
InChIKeyHVUWAFZLDLEFSN-UHFFFAOYSA-N
MW482.53 g/mol
LogP1.48
Rot. Bonds8

About bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate

bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate (PubChem CID 175260933) has the molecular formula C21H22O9S2 and a molecular weight of 482.53 g/mol. Its IUPAC name is bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate.

Molecular Properties

Compound Namebis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
PubChem CID175260933
Molecular FormulaC21H22O9S2
Molecular Weight482.53 g/mol
Exact Mass482.07
IUPAC Namebis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
SMILESCC(C(=O)OS(C)(=O)=O)(C(=O)C(C)(C(=O)OS(C)(=O)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O9S2/c1-20(15-11-7-5-8-12-15,18(23)29-31(3,25)26)17(22)21(2,16-13-9-6-10-14-16)19(24)30-32(4,27)28/h5-14H,1-4H3
InChIKeyHVUWAFZLDLEFSN-UHFFFAOYSA-N
XLogP1.48
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

acetyl 2-methylsulfonyloxy-2-phenylpropanoate
CID 174632352
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
(2,2,2-triphenylacetyl) 2,2,2-triphenylacetate
CID 22605235
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(hydroxy-iodo-phenylmethyl) methanesulfonate
CID 139864620
1-phenylethane-1,1-disulfonic acid
CID 141098795
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
lithium;potassium;2-tert-butyl-2-phenylpropanedioic acid;hydride
CID 174967974
tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
CID 67941966
tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate
CID 87270659

Frequently Asked Questions

What is the IUPAC name of bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
The IUPAC name of bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate (CID 175260933) is bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate.
What is the SMILES notation for bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
The canonical SMILES for bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate is CC(C(=O)OS(C)(=O)=O)(C(=O)C(C)(C(=O)OS(C)(=O)=O)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
The InChIKey is HVUWAFZLDLEFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O9S2/c1-20(15-11-7-5-8-12-15,18(23)29-31(3,25)26)17(22)21(2,16-13-9-6-10-14-16)19(24)30-32(4,27)28/h5-14H,1-4H3.
What are the key properties of bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate has a molecular weight of 482.53 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate is sourced from PubChem (CID 175260933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).