ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate

C18H20O4S2 — CID 15323083

IUPACethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate
SMILESCCOC(=O)C(SC)(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S2/c1-4-22-17(19)18(23-3,15-12-10-14(2)11-13-15)24(20,21)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyYQXCVEYYIJODKX-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate

ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate (PubChem CID 15323083) has the molecular formula C18H20O4S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate
PubChem CID15323083
Molecular FormulaC18H20O4S2
Molecular Weight364.49 g/mol
Exact Mass364.08
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate
SMILESCCOC(=O)C(SC)(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S2/c1-4-22-17(19)18(23-3,15-12-10-14(2)11-13-15)24(20,21)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyYQXCVEYYIJODKX-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate (CID 15323083) is ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate is CCOC(=O)C(SC)(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate?
The InChIKey is YQXCVEYYIJODKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S2/c1-4-22-17(19)18(23-3,15-12-10-14(2)11-13-15)24(20,21)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate?
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate has a molecular weight of 364.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate is sourced from PubChem (CID 15323083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).