[4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C38H23F18IO7S3 — CID 173141157

About [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

[4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 173141157) has the molecular formula C38H23F18IO7S3 and a molecular weight of 1156.66 g/mol. Its IUPAC name is [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
• PubChem CID: 173141157
• Molecular Formula: C38H23F18IO7S3
• Molecular Weight: 1156.66 g/mol
• Exact Mass: 1155.94
• IUPAC Name: [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
• SMILES: Ic1ccccc1-c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C30H22IOS.2C4HF9O3S/c31-30-14-8-7-13-29(30)23-15-17-24(18-16-23)32-25-19-21-28(22-20-25)33(26-9-3-1-4-10-26)27-11-5-2-6-12-27;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-22H;2*(H,14,15,16)/q+1;;/p-1
• InChIKey: CYXRAUDVHALBPI-UHFFFAOYSA-M
• XLogP: 13.10
• TPSA: 120.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.66
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

The IUPAC name of [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 173141157) is [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

What is the SMILES notation for [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

The canonical SMILES for [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is Ic1ccccc1-c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

The InChIKey is CYXRAUDVHALBPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H22IOS.2C4HF9O3S/c31-30-14-8-7-13-29(30)23-15-17-24(18-16-23)32-25-19-21-28(22-20-25)33(26-9-3-1-4-10-26)27-11-5-2-6-12-27;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-22H;2*(H,14,15,16)/q+1;;/p-1.

What are the key properties of [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

[4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 1156.66 g/mol, XLogP of 13.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 173141157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).