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2-Oxo-2-phenylethyl 3-[(2,5-dichlorophenyl)sulfonyl]propanoate

PubChem CID
569611
Structure
2-Oxo-2-phenylethyl 3-[(2,5-dichlorophenyl)sulfonyl]propanoate_small.png
2-Oxo-2-phenylethyl 3-[(2,5-dichlorophenyl)sulfonyl]propanoate_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Oxo-2-phenylethyl 3-[(2,5-dichlorophenyl)sulfonyl]propanoate
  • phenacyl 3-(2,5-dichlorophenyl)sulfonylpropanoate
  • Phenacyl 3-(2,5-dichlorophenylsulfonyl)propionate
  • CBDivE_010989
  • YRRTWBJWPPBGOT-UHFFFAOYSA-N
Molecular Weight
401.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Oxo-2-phenylethyl 3-[(2,5-dichlorophenyl)sulfonyl]propanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

phenacyl 3-(2,5-dichlorophenyl)sulfonylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C17H14Cl2O5S/c18-13-6-7-14(19)16(10-13)25(22,23)9-8-17(21)24-11-15(20)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

YRRTWBJWPPBGOT-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C(C=C1)C(=O)COC(=O)CCS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H14Cl2O5S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
401.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
399.9939001 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
399.9939001 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
85.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
566
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Bruker AM-300
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
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NIST Number
225010
Library
Main library
Total Peaks
124
m/z Top Peak
105
m/z 2nd Highest
77
m/z 3rd Highest
55
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2 of 3
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Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Phenacyl 3-(2,5-dichlorophenylsulfonyl)propionate
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    PHENACYL 3-(2,5-DICHLOROPHENYLSULFONYL)PROPIONATE
    https://spectrabase.com/spectrum/ESQS4xAoD3K
    2-Oxo-2-phenylethyl 3-[(2,5-dichlorophenyl)sulfonyl]propanoate
    https://spectrabase.com/spectrum/5MTViRyqVN0
    benzoylmethyl 3-(2,5-dichlorophenyl)propanoate
    https://spectrabase.com/spectrum/E0L9qq8NtSX
  3. PubChem
CONTENTS