ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate

C17H18O4S2 — CID 15323081

IUPACethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SC)(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S2/c1-3-21-16(18)17(22-2,14-10-6-4-7-11-14)23(19,20)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyCNLLDPOOCZMYEX-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.24
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate

ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate (PubChem CID 15323081) has the molecular formula C17H18O4S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate
PubChem CID15323081
Molecular FormulaC17H18O4S2
Molecular Weight350.46 g/mol
Exact Mass350.06
IUPAC Nameethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate
SMILESCCOC(=O)C(SC)(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S2/c1-3-21-16(18)17(22-2,14-10-6-4-7-11-14)23(19,20)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyCNLLDPOOCZMYEX-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.24
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-methylsulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate (CID 15323081) is ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate is CCOC(=O)C(SC)(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate?
The InChIKey is CNLLDPOOCZMYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S2/c1-3-21-16(18)17(22-2,14-10-6-4-7-11-14)23(19,20)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate?
ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate has a molecular weight of 350.46 g/mol, XLogP of 3.24, 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-methylsulfanyl-2-phenylacetate is sourced from PubChem (CID 15323081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).