diphenyl 2-methyl-2-methylsulfonylpropanedioate

C17H16O6S — CID 44634248

IUPACdiphenyl 2-methyl-2-methylsulfonylpropanedioate
SMILESCC(C(=O)Oc1ccccc1)(C(=O)Oc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H16O6S/c1-17(24(2,20)21,15(18)22-13-9-5-3-6-10-13)16(19)23-14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyUYFYVSKYXLHYQR-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.00
Rot. Bonds5

About diphenyl 2-methyl-2-methylsulfonylpropanedioate

diphenyl 2-methyl-2-methylsulfonylpropanedioate (PubChem CID 44634248) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is diphenyl 2-methyl-2-methylsulfonylpropanedioate.

Molecular Properties

Compound Namediphenyl 2-methyl-2-methylsulfonylpropanedioate
PubChem CID44634248
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Namediphenyl 2-methyl-2-methylsulfonylpropanedioate
SMILESCC(C(=O)Oc1ccccc1)(C(=O)Oc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H16O6S/c1-17(24(2,20)21,15(18)22-13-9-5-3-6-10-13)16(19)23-14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyUYFYVSKYXLHYQR-UHFFFAOYSA-N
XLogP2.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-amino-2-methylpropanoate
CID 22002021
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
phenyl 2,2,4-trimethyl-3-oxopentanoate
CID 11310865
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
lithium;hydride;phenyl acetate
CID 173276859
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257
phenyl 2-cyano-2-methoxypropanoate
CID 139826824
diphenyl oxalate;ethane
CID 162013592
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940
oxo(phenoxy)methanesulfonic acid
CID 54315564

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-methyl-2-methylsulfonylpropanedioate?
The IUPAC name of diphenyl 2-methyl-2-methylsulfonylpropanedioate (CID 44634248) is diphenyl 2-methyl-2-methylsulfonylpropanedioate.
What is the SMILES notation for diphenyl 2-methyl-2-methylsulfonylpropanedioate?
The canonical SMILES for diphenyl 2-methyl-2-methylsulfonylpropanedioate is CC(C(=O)Oc1ccccc1)(C(=O)Oc1ccccc1)S(C)(=O)=O.
What is the InChIKey of diphenyl 2-methyl-2-methylsulfonylpropanedioate?
The InChIKey is UYFYVSKYXLHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-17(24(2,20)21,15(18)22-13-9-5-3-6-10-13)16(19)23-14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of diphenyl 2-methyl-2-methylsulfonylpropanedioate?
diphenyl 2-methyl-2-methylsulfonylpropanedioate has a molecular weight of 348.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-methyl-2-methylsulfonylpropanedioate is sourced from PubChem (CID 44634248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).