methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate

C10H10O5S — CID 116919137

IUPACmethyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H10O5S/c1-15-10(12)9(11)7-3-5-8(6-4-7)16(2,13)14/h3-6H,1-2H3
InChIKeyIWPYOEPYZVFMLL-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.45
Rot. Bonds3

About methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate

methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate (PubChem CID 116919137) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
PubChem CID116919137
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Namemethyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H10O5S/c1-15-10(12)9(11)7-3-5-8(6-4-7)16(2,13)14/h3-6H,1-2H3
InChIKeyIWPYOEPYZVFMLL-UHFFFAOYSA-N
XLogP0.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate
CID 58981556
methyl 2-[4-(methoxymethyl)phenyl]-2-oxoacetate
CID 91655841
4-methylsulfonylbenzohydrazide
CID 11042107
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
methyl N-methyl-N-(4-methylsulfonylphenyl)carbamate
CID 5082622
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate (CID 116919137) is methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate is COC(=O)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate?
The InChIKey is IWPYOEPYZVFMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-15-10(12)9(11)7-3-5-8(6-4-7)16(2,13)14/h3-6H,1-2H3.
What are the key properties of methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate?
methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate has a molecular weight of 242.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate is sourced from PubChem (CID 116919137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).