[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C29H17F9O5S2 — CID 87536973

IUPAC[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=c1c2ccccc2oc2c(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C29H17F9O5S2/c30-26(31,28(34,35)36)27(32,33)29(37,38)45(40,41)43-44(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(39)20-14-7-8-16-22(20)42-25(21)23/h1-17H
InChIKeyPYYOGVUKLHPSBQ-UHFFFAOYSA-N
MW680.57 g/mol
LogP8.91
Rot. Bonds8

About [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87536973) has the molecular formula C29H17F9O5S2 and a molecular weight of 680.57 g/mol. Its IUPAC name is [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87536973
Molecular FormulaC29H17F9O5S2
Molecular Weight680.57 g/mol
Exact Mass680.04
IUPAC Name[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=c1c2ccccc2oc2c(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C29H17F9O5S2/c30-26(31,28(34,35)36)27(32,33)29(37,38)45(40,41)43-44(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(39)20-14-7-8-16-22(20)42-25(21)23/h1-17H
InChIKeyPYYOGVUKLHPSBQ-UHFFFAOYSA-N
XLogP8.91
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 58.91
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-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87536973) is [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=c1c2ccccc2oc2c(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc12.
What is the InChIKey of [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PYYOGVUKLHPSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F9O5S2/c30-26(31,28(34,35)36)27(32,33)29(37,38)45(40,41)43-44(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(39)20-14-7-8-16-22(20)42-25(21)23/h1-17H.
What are the key properties of [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 680.57 g/mol, XLogP of 8.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87536973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).