ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate

C17H18O5S — CID 11427611

IUPACethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate
SMILESCCOC(=O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O5S/c1-3-22-17(18)16(13-9-11-14(21-2)12-10-13)23(19,20)15-7-5-4-6-8-15/h4-12,16H,3H2,1-2H3
InChIKeyQQVSOKCOHXIICX-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.77
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate

ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate (PubChem CID 11427611) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate
PubChem CID11427611
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate
SMILESCCOC(=O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O5S/c1-3-22-17(18)16(13-9-11-14(21-2)12-10-13)23(19,20)15-7-5-4-6-8-15/h4-12,16H,3H2,1-2H3
InChIKeyQQVSOKCOHXIICX-UHFFFAOYSA-N
XLogP2.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.77
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-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate (CID 11427611) is ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate is CCOC(=O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate?
The InChIKey is QQVSOKCOHXIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-3-22-17(18)16(13-9-11-14(21-2)12-10-13)23(19,20)15-7-5-4-6-8-15/h4-12,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate?
ethyl 2-(benzenesulfonyl)-2-(4-methoxyphenyl)acetate has a molecular weight of 334.39 g/mol, XLogP of 2.77, 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-methoxyphenyl)acetate is sourced from PubChem (CID 11427611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).