diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate

C29H17F7O3S2 — CID 23035020

IUPACdiphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)F.S=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17OS2.C4HF7O2/c27-25-21-13-7-8-14-23(21)26-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;5-2(6,1(12)13)3(7,8)4(9,10)11/h1-17H;(H,12,13)/q+1;/p-1
InChIKeyJBWPDWJONONXKZ-UHFFFAOYSA-M
MW610.57 g/mol
LogP7.98
Rot. Bonds5

About diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate

diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 23035020) has the molecular formula C29H17F7O3S2 and a molecular weight of 610.57 g/mol. Its IUPAC name is diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namediphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID23035020
Molecular FormulaC29H17F7O3S2
Molecular Weight610.57 g/mol
Exact Mass610.05
IUPAC Namediphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)F.S=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17OS2.C4HF7O2/c27-25-21-13-7-8-14-23(21)26-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;5-2(6,1(12)13)3(7,8)4(9,10)11/h1-17H;(H,12,13)/q+1;/p-1
InChIKeyJBWPDWJONONXKZ-UHFFFAOYSA-M
XLogP7.98
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 57.98
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate (CID 23035020) is diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.S=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JBWPDWJONONXKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17OS2.C4HF7O2/c27-25-21-13-7-8-14-23(21)26-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;5-2(6,1(12)13)3(7,8)4(9,10)11/h1-17H;(H,12,13)/q+1;/p-1.
What are the key properties of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate?
diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 610.57 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 23035020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).