[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C33H17F17O5S2 — CID 87537111

IUPAC[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=c1c2ccccc2oc2ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C33H17F17O5S2/c34-26(35,28(38,39)30(42,43)32(46,47)48)27(36,37)29(40,41)31(44,45)33(49,50)57(52,53)55-56(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(51)21-13-7-8-14-23(21)54-24/h1-17H
InChIKeyJFSKCWBKTPRPDB-UHFFFAOYSA-N
MW880.59 g/mol
LogP11.46
Rot. Bonds12

About [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 87537111) has the molecular formula C33H17F17O5S2 and a molecular weight of 880.59 g/mol. Its IUPAC name is [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID87537111
Molecular FormulaC33H17F17O5S2
Molecular Weight880.59 g/mol
Exact Mass880.02
IUPAC Name[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=c1c2ccccc2oc2ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C33H17F17O5S2/c34-26(35,28(38,39)30(42,43)32(46,47)48)27(36,37)29(40,41)31(44,45)33(49,50)57(52,53)55-56(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(51)21-13-7-8-14-23(21)54-24/h1-17H
InChIKeyJFSKCWBKTPRPDB-UHFFFAOYSA-N
XLogP11.46
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.59
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 87537111) is [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=c1c2ccccc2oc2ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is JFSKCWBKTPRPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17F17O5S2/c34-26(35,28(38,39)30(42,43)32(46,47)48)27(36,37)29(40,41)31(44,45)33(49,50)57(52,53)55-56(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(51)21-13-7-8-14-23(21)54-24/h1-17H.
What are the key properties of [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 880.59 g/mol, XLogP of 11.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9-oxoxanthen-2-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 87537111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).