ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate

C18H20O5S — CID 135065748

IUPACethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C[C@@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O5S/c1-2-23-18(20)13-24(21,22)12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3/t17-/m1/s1
InChIKeyOJSXPQITEZCPJF-QGZVFWFLSA-N
MW348.42 g/mol
LogP2.36
Rot. Bonds7

About ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate

ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate (PubChem CID 135065748) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
PubChem CID135065748
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Nameethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C[C@@H](O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O5S/c1-2-23-18(20)13-24(21,22)12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3/t17-/m1/s1
InChIKeyOJSXPQITEZCPJF-QGZVFWFLSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
CID 64676363
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate
CID 64675181
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate?
The IUPAC name of ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate (CID 135065748) is ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)C[C@@H](O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate?
The InChIKey is OJSXPQITEZCPJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20O5S/c1-2-23-18(20)13-24(21,22)12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate?
ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate has a molecular weight of 348.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate is sourced from PubChem (CID 135065748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).