diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C25H21F9O4S2 — CID 159559917

About diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159559917) has the molecular formula C25H21F9O4S2 and a molecular weight of 620.56 g/mol. Its IUPAC name is diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 159559917
• Molecular Formula: C25H21F9O4S2
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.07
• IUPAC Name: diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C21H21OS.C4HF9O3S/c1-17(2)22-18-13-15-21(16-14-18)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-17H,1-2H3;(H,14,15,16)/q+1;/p-1
• InChIKey: MGLYFBOIIRVRSV-UHFFFAOYSA-M
• XLogP: 7.53
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159559917) is diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is MGLYFBOIIRVRSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21OS.C4HF9O3S/c1-17(2)22-18-13-15-21(16-14-18)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-17H,1-2H3;(H,14,15,16)/q+1;/p-1.

What are the key properties of diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 620.56 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-(4-propan-2-yloxyphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159559917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).