ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate

C20H20O5S — CID 11152965

IUPACethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C20H20O5S/c1-3-5-15-25-17-11-13-18(14-12-17)26(22,23)19(20(21)24-4-2)16-9-7-6-8-10-16/h6-14,19H,4,15H2,1-2H3
InChIKeyHTXXVSHBNGWCMU-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.17
Rot. Bonds7

About ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate

ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate (PubChem CID 11152965) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
PubChem CID11152965
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Nameethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
SMILESCC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C20H20O5S/c1-3-5-15-25-17-11-13-18(14-12-17)26(22,23)19(20(21)24-4-2)16-9-7-6-8-10-16/h6-14,19H,4,15H2,1-2H3
InChIKeyHTXXVSHBNGWCMU-UHFFFAOYSA-N
XLogP3.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
CID 11750539
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
CID 11438364
CID 131880668
CID 131880668
ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate
CID 141025567
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
ethyl 2-phenyl-2-thiophen-2-ylsulfonylacetate
CID 106676969
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate?
The IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate (CID 11152965) is ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate?
The canonical SMILES for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate is CC#CCOc1ccc(S(=O)(=O)C(C(=O)OCC)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate?
The InChIKey is HTXXVSHBNGWCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5S/c1-3-5-15-25-17-11-13-18(14-12-17)26(22,23)19(20(21)24-4-2)16-9-7-6-8-10-16/h6-14,19H,4,15H2,1-2H3.
What are the key properties of ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate?
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate has a molecular weight of 372.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate is sourced from PubChem (CID 11152965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).