(9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C33H17F15O4S — CID 23054155

IUPAC(9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C8HF15O2/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1-17H;(H,24,25)/q+1;/p-1
InChIKeyILNQIOWBFYKANS-UHFFFAOYSA-M
MW794.53 g/mol
LogP9.15
Rot. Bonds9

About (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

(9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 23054155) has the molecular formula C33H17F15O4S and a molecular weight of 794.53 g/mol. Its IUPAC name is (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name(9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID23054155
Molecular FormulaC33H17F15O4S
Molecular Weight794.53 g/mol
Exact Mass794.06
IUPAC Name(9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C8HF15O2/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1-17H;(H,24,25)/q+1;/p-1
InChIKeyILNQIOWBFYKANS-UHFFFAOYSA-M
XLogP9.15
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.53
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 23054155) is (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is ILNQIOWBFYKANS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17O2S.C8HF15O2/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1-17H;(H,24,25)/q+1;/p-1.
What are the key properties of (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
(9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 794.53 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 23054155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).