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Benzoic acid, 4-acetylthio-, trimethylsilyl ester

PubChem CID
85559920
Structure
Benzoic acid, 4-acetylthio-, trimethylsilyl ester_small.png
Benzoic acid, 4-acetylthio-, trimethylsilyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 4-(Acetylthio)benzoic acid, TMS derivative
  • ZLZVZDYYKTVJLE-UHFFFAOYSA-N
  • Benzoic acid, 4-acetylthio-, trimethylsilyl ester
Molecular Weight
268.41 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2014-11-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzoic acid, 4-acetylthio-, trimethylsilyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

trimethylsilyl 4-acetylsulfanylbenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H16O3SSi/c1-9(13)16-11-7-5-10(6-8-11)12(14)15-17(2,3)4/h5-8H,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ZLZVZDYYKTVJLE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)SC1=CC=C(C=C1)C(=O)O[Si](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C12H16O3SSi
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
268.41 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
268.05894208 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
268.05894208 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
68.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
291
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
1824

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
375194
Library
Main library
Total Peaks
158
m/z Top Peak
136
m/z 2nd Highest
43
m/z 3rd Highest
226
Thumbnail
Thumbnail

4.1.2 Other MS

MS Category
Experimental
MS Type
Other
MS Level
MS1
Instrument Type
in-silico QTOF
Ionization Mode
positive
Top 5 Peaks

43 100

268 55.20

73 41.30

225 39.90

179 31.30

Thumbnail
Thumbnail

6 Information Sources

CONTENTS