sulfonated acedan | SBID = 1329 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C15H17NO4S
M / g/mol: 307.36478
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: sulfonated acedan
  • Preferred Abbreviation: TPS
  • IUPAC Name:
  • CAS:
  • CID: -471
  • InChiKey: YAMXRPBUGNVAGZ-UHFFFAOYSA-N
  • InChi: InChI=1S/C15H17NO4S/c1-11(17)12-3-4-14-10-15(6-5-13(14)9-12)16(2)7-8-21(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)
  • CanoSmiles: CN(c1ccc2c(c1)ccc(c2)C(=O)C)CCS(=O)(=O)O
  • IsoSmiles: CC(C1=CC=C2C(C=CC(N(C)CCS(=O)(O)=O)=C2)=C1)=O