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

C17H18O4S — CID 11186213

IUPACethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S/c1-3-21-17(18)16(14-11-9-13(2)10-12-14)22(19,20)15-7-5-4-6-8-15/h4-12,16H,3H2,1-2H3
InChIKeyRCLNXKOXQGLUPP-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.07
Rot. Bonds5

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

ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate (PubChem CID 11186213) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
PubChem CID11186213
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S/c1-3-21-17(18)16(14-11-9-13(2)10-12-14)22(19,20)15-7-5-4-6-8-15/h4-12,16H,3H2,1-2H3
InChIKeyRCLNXKOXQGLUPP-UHFFFAOYSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
CID 71320977
CID 131880668
CID 131880668
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
ethyl 2-phenyl-2-thiophen-2-ylsulfonylacetate
CID 106676969
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
CID 23047896
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
ethyl 2-(benzenesulfonyl)-2-(4-chloro-2-iodophenyl)acetate
CID 138974949
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate (CID 11186213) is ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate is CCOC(=O)C(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate?
The InChIKey is RCLNXKOXQGLUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-21-17(18)16(14-11-9-13(2)10-12-14)22(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-methylphenyl)acetate?
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate has a molecular weight of 318.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate is sourced from PubChem (CID 11186213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).