[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium

C24H22F3O6S2+ — CID 159393276

About [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium (PubChem CID 159393276) has the molecular formula C24H22F3O6S2+ and a molecular weight of 527.56 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium.

Molecular Properties

• Compound Name: [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
• PubChem CID: 159393276
• Molecular Formula: C24H22F3O6S2+
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.08
• IUPAC Name: [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
• SMILES: CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OC(F)O3)cc2)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C24H21F3O6S2/c1-16(24(26,27)35(28,29)30)31-18-10-14-21(15-11-18)34(19-6-4-3-5-7-19)20-12-8-17(9-13-20)23(2)32-22(25)33-23/h3-16,22H,1-2H3/p+1
• InChIKey: SHBZIZDZQFEKBS-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium?

The IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium (CID 159393276) is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium.

What is the SMILES notation for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium?

The canonical SMILES for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OC(F)O3)cc2)cc1)C(F)(F)S(=O)(=O)O.

What is the InChIKey of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium?

The InChIKey is SHBZIZDZQFEKBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21F3O6S2/c1-16(24(26,27)35(28,29)30)31-18-10-14-21(15-11-18)34(19-6-4-3-5-7-19)20-12-8-17(9-13-20)23(2)32-22(25)33-23/h3-16,22H,1-2H3/p+1.

What are the key properties of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium?

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium has a molecular weight of 527.56 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium is sourced from PubChem (CID 159393276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).