perfluorooctane sulfonate | SBID = 1221 | 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: 0.0
Number of H-Bond Acceptors: 18.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C8H2F15KO3S
M / g/mol: 502.239028
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: perfluorooctane sulfonate
  • Preferred Abbreviation: PFOS
  • IUPAC Name:
  • CAS:
  • CID: -403
  • InChiKey: PIVHHXCMGSIIAS-UHFFFAOYSA-M
  • InChi: InChI=1S/C8H3F15O3S.K/c9-2(10,1-27(24,25)26)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h1H2,(H,24,25,26);/q;+1/p-1
  • CanoSmiles: [O-]S(=O)(=O)CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[K+]
  • IsoSmiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CS(=O)([O-])=O.[K+]