(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate

C16H14O6S — CID 58981556

IUPAC(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H14O6S/c1-21-12-5-3-11(4-6-12)15(17)16(18)22-13-7-9-14(10-8-13)23(2,19)20/h3-10H,1-2H3
InChIKeyTXDOMOFJZYEECO-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.89
Rot. Bonds5

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

(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate (PubChem CID 58981556) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate
PubChem CID58981556
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H14O6S/c1-21-12-5-3-11(4-6-12)15(17)16(18)22-13-7-9-14(10-8-13)23(2,19)20/h3-10H,1-2H3
InChIKeyTXDOMOFJZYEECO-UHFFFAOYSA-N
XLogP1.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methylsulfonylphenyl)-2-oxoacetate
CID 116919137
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
(Z)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
CID 46934100
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 130303723
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
CID 10672241
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
(4-methylsulfonylphenyl) prop-2-enoate
CID 89374754
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 9429656
(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 121314240

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate?
The IUPAC name of (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate (CID 58981556) is (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate is COc1ccc(C(=O)C(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate?
The InChIKey is TXDOMOFJZYEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-21-12-5-3-11(4-6-12)15(17)16(18)22-13-7-9-14(10-8-13)23(2,19)20/h3-10H,1-2H3.
What are the key properties of (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate?
(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate has a molecular weight of 334.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 58981556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).