Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed B   > Benzenesulfonic acid,propyl ester
80-42-2 structure

Benzenesulfonic acid,propyl ester

Iupac Name:propyl benzenesulfonate
CAS No.:80-42-2
EINECS(EC#): 201-278-8
Molecular Weight:200.252
Molecular Formula:C9H12O3S (isomer)
Names and Identifiers
Synonyms

AC1L58TB AK481899 AKOS027427147 benzenesulfonic acid propyl ester CTK5E7763 DTXSID7058834 FT-0674095 KS-00000M4V nsc 3216 nsc3216 nsc-3216 OR049866 propyl benzenesulfonate propyl benzenesulphonate SCHEMBL778545 ZINC1666651

Inchi
InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChkey
OCNPXKLQSGAGKT-UHFFFAOYSA-N
Canonical Smiles
CCCOS(=O)(=O)C1=CC=CC=C1
Properties
Density
1.173
Boiling Point
298.8°C at 760 mmHg
Refractive Index
1.512
Flash Point
134.5°C
Precursor and Product
Computational chemical data
  • Molecular Weight:200.252g/mol
  • Molecular Formula:C9H12O3S
  • Compound Is Canonicalized:True
  • Exact Mass:200.051
  • Monoisotopic Mass:200.051
  • Complexity:222
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:51.8A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • 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: AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAACACg0AIyAYAAAAKA ACBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:+86 512 62626136
  • Fax:
 
<