ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate

C13H18O6S2 — CID 67324129

IUPACethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O6S2/c1-5-19-12(14)13(2,3)21(17,18)11-8-6-10(7-9-11)20(4,15)16/h6-9H,5H2,1-4H3
InChIKeyVJOPHDVCNNUQGN-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.21
Rot. Bonds5

About ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate

ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate (PubChem CID 67324129) has the molecular formula C13H18O6S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
PubChem CID67324129
Molecular FormulaC13H18O6S2
Molecular Weight334.42 g/mol
Exact Mass334.05
IUPAC Nameethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O6S2/c1-5-19-12(14)13(2,3)21(17,18)11-8-6-10(7-9-11)20(4,15)16/h6-9H,5H2,1-4H3
InChIKeyVJOPHDVCNNUQGN-UHFFFAOYSA-N
XLogP1.21
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate
CID 21449472
ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
CID 60796388
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
CID 65236567
ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate
CID 103233948
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate?
The IUPAC name of ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate (CID 67324129) is ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate?
The InChIKey is VJOPHDVCNNUQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S2/c1-5-19-12(14)13(2,3)21(17,18)11-8-6-10(7-9-11)20(4,15)16/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate?
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate has a molecular weight of 334.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate is sourced from PubChem (CID 67324129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).