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Home> Hot Product Listed S   > SCHEMBL11818017
947498-96-6 structure

SCHEMBL11818017

Iupac Name:3-pyrrolidin-1-ylbenzenesulfonyl chloride
CAS No.:947498-96-6
Molecular Weight:245.721g/mol
Molecular Formula:C11H18O2 (isomer)
Names and Identifiers
Synonyms

pyridine, 5-(dichloromethyl)-2-nitro-

Inchi
InChI=1S/C10H12ClNO2S/c11-15(13,14)10-5-3-4-9(8-10)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
InChkey
CDAWVCWDNKOVAE-UHFFFAOYSA-N
Canonical Smiles
C1CCN(C1)C2=CC(=CC=C2)S(=O)(=O)Cl
Computational chemical data
  • Molecular Weight:245.721g/molg/mol
  • Molecular Formula:C11H18O2
  • Compound Is Canonicalized:True
  • Exact Mass:245.028
  • Monoisotopic Mass:245.028
  • Complexity:306
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:45.8A^2
  • Heavy Atom Count:15
  • 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: AAADccByMABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAQAAAAACAjBUAQwwYMAAAKA ACRCQHDCAAAhAgAIiBgIZIgIICLAkZGEIAxggADIyAcQAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAA AA==
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