ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate

C13H18O5S — CID 58198436

IUPACethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H18O5S/c1-5-18-12(14)13(2,3)19(15,16)11-8-6-10(17-4)7-9-11/h6-9H,5H2,1-4H3
InChIKeyVBALINALTRCIIZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate

ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate (PubChem CID 58198436) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
PubChem CID58198436
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Nameethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H18O5S/c1-5-18-12(14)13(2,3)19(15,16)11-8-6-10(17-4)7-9-11/h6-9H,5H2,1-4H3
InChIKeyVBALINALTRCIIZ-UHFFFAOYSA-N
XLogP1.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
2-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-amine
CID 115045053
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate
CID 21449472
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
amino 2-(4-methoxyphenyl)sulfonyl-2,5-dimethylhex-4-enoate
CID 70133338
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-amine
CID 115048069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate (CID 58198436) is ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate?
The InChIKey is VBALINALTRCIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-5-18-12(14)13(2,3)19(15,16)11-8-6-10(17-4)7-9-11/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate?
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate has a molecular weight of 286.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 58198436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).