Trisodium 8-eicosyloxypyrene-1,3,6-trisulfonate | SBID = 2197 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 157.77
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 2.5
Charge: -2.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C37H49O10S3-
M / g/mol: 749.0
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Trisodium 8-eicosyloxypyrene-1,3,6-trisulfonate
  • Preferred Abbreviation: HPTS
  • IUPAC Name:
  • CAS:
  • CID: -970
  • InChiKey: DDGUTTUKPWFVHI-UHFFFAOYSA-L
  • InChi: InChI=1S/C20H17O10S3/c1-2-3-8-30-15-9-16(31(21,22)23)12-6-7-14-18(33(27,28)29)10-17(32(24,25)26)13-5-4-11(15)19(12)20(13)14/h4-7,9-10H,2-3,8H2,1H3,(H,21,22,23)(H,24,25,26)/p-2
  • CanoSmiles: CCCCOc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O])S(=O)(=O)[O-]
  • IsoSmiles: CCCCCCCCCCCCCCCCCCCCCOC1=C2C=CC(C3=C42)=C(S(=O)([O-])=O)C=C(S(=O)([O])=O)C3=CC=C4C(S(=O)([O-])=O)=C1