Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Others
S-(4-benzoylphenyl) benzenecarbothioate structure
S-(4-benzoylphenyl) benzenecarbothioate structure

S-(4-benzoylphenyl) benzenecarbothioate

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoic acid
CAS No.:173212-86-7
Molecular Weight:355.39
1. Names and Identifiers
1.1 Name
S-(4-benzoylphenyl) benzenecarbothioate
1.2 Synonyms

Benzenecarbothioic acid,S-(4-benzoylphenyl) ester

1.3 CAS No.
173212-86-7
1.4 CID
51340500
1.5 Molecular Formula
C17H16O (isomer)
1.6 Inchi
InChI=1S/C20H21NO5/c1-25-11-10-18(19(22)23)21-20(24)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
1.7 InChkey
JBIRUWVMQYLPPX-SFHVURJKSA-N
1.8 Canonical Smiles
COCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
1.9 Isomers Smiles
COCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. 3D Conformer
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:355.39g/mol
  • Molecular Formula:C17H16O
  • Compound Is Canonicalized:True
  • Exact Mass:355.142
  • Monoisotopic Mass:355.142
  • Complexity:475
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.9A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHgAQCAAADSjhmAYyCILABgCI AiDSGAACAAAgAAAIiIGIAIkKIDKAETCMYAAm1gEYiAfCwPAOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
5. Similar Structures Products
6. Recommended Suppliers
Global5SuppliersView all >>
  • Tel:+0086-21-31660648
FMOC-HSE(ME)-OH
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
Inquire
  • Tel:+86-28-6770-7335
FMoc-HoMoSer(Me)-OH
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire
FMOC-HSE(ME)-OH
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire
  • Tel:+49 721 95061-0
FMOC-HSE(ME)-OH
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire
  • Tel:+41-(43)-422-2400
FMOC-HSE(ME)-OH
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
Inquire