diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H17F9O3S3 — CID 86596252

IUPACdiphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2csc([S+](c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C22H17S2.C4HF9O3S/c1-4-10-18(11-5-1)19-16-22(23-17-19)24(20-12-6-2-7-13-20)21-14-8-3-9-15-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1
InChIKeyMYMOVNICALNARG-UHFFFAOYSA-M
MW644.60 g/mol
LogP8.47
Rot. Bonds7

About diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 86596252) has the molecular formula C26H17F9O3S3 and a molecular weight of 644.60 g/mol. Its IUPAC name is diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namediphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID86596252
Molecular FormulaC26H17F9O3S3
Molecular Weight644.60 g/mol
Exact Mass644.02
IUPAC Namediphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2csc([S+](c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C22H17S2.C4HF9O3S/c1-4-10-18(11-5-1)19-16-22(23-17-19)24(20-12-6-2-7-13-20)21-14-8-3-9-15-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1
InChIKeyMYMOVNICALNARG-UHFFFAOYSA-M
XLogP8.47
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.60
LogP ≤ 58.47
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate 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 diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 86596252) is diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2csc([S+](c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MYMOVNICALNARG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17S2.C4HF9O3S/c1-4-10-18(11-5-1)19-16-22(23-17-19)24(20-12-6-2-7-13-20)21-14-8-3-9-15-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1.
What are the key properties of diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 644.60 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(4-phenylthiophen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 86596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).