ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate

C17H22O6S2 — CID 15197467

IUPACethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)C1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O6S2/c1-5-22-15(18)14-13(11(3)23-16(14)19)17(24-4)25(20,21)12-8-6-10(2)7-9-12/h6-9,11,13-14,17H,5H2,1-4H3
InChIKeyHEBWHSJBFYPMKM-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.20
Rot. Bonds6

About ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate

ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate (PubChem CID 15197467) has the molecular formula C17H22O6S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate
PubChem CID15197467
Molecular FormulaC17H22O6S2
Molecular Weight386.49 g/mol
Exact Mass386.09
IUPAC Nameethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)C1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O6S2/c1-5-22-15(18)14-13(11(3)23-16(14)19)17(24-4)25(20,21)12-8-6-10(2)7-9-12/h6-9,11,13-14,17H,5H2,1-4H3
InChIKeyHEBWHSJBFYPMKM-UHFFFAOYSA-N
XLogP2.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
3-Fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 10991834
(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 11068199
3-Fluoro-4-[(4-methylphenyl)sulfonylmethyl]-5-propan-2-yl-3-(trifluoromethyl)oxolan-2-one
CID 139700295
5-Ethyl-3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-one
CID 139700296
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
Ethyl 3-methylidene-4-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 13350799

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate (CID 15197467) is ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate is CCOC(=O)C1C(=O)OC(C)C1C(SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is HEBWHSJBFYPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6S2/c1-5-22-15(18)14-13(11(3)23-16(14)19)17(24-4)25(20,21)12-8-6-10(2)7-9-12/h6-9,11,13-14,17H,5H2,1-4H3.
What are the key properties of ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate?
ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 15197467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).