[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

C28H28F5O6S2+ — CID 155623608

About [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium

[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 155623608) has the molecular formula C28H28F5O6S2+ and a molecular weight of 619.65 g/mol. Its IUPAC name is [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
• PubChem CID: 155623608
• Molecular Formula: C28H28F5O6S2+
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.12
• IUPAC Name: [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium
• SMILES: CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3cccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c3)cc2)OC1
• InChI: InChI=1S/C28H27F5O6S2/c1-25(2)17-37-26(3,38-18-25)19-12-14-22(15-13-19)40(21-9-5-4-6-10-21)23-11-7-8-20(16-23)39-24(27(29,30)31)28(32,33)41(34,35)36/h4-16,24H,17-18H2,1-3H3/p+1
• InChIKey: ZTGNSDRMDRNIJW-UHFFFAOYSA-O
• XLogP: 6.82
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	6.82
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 [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The IUPAC name of [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 155623608) is [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium.

What is the SMILES notation for [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The canonical SMILES for [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3cccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c3)cc2)OC1.

What is the InChIKey of [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

The InChIKey is ZTGNSDRMDRNIJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27F5O6S2/c1-25(2)17-37-26(3,38-18-25)19-12-14-22(15-13-19)40(21-9-5-4-6-10-21)23-11-7-8-20(16-23)39-24(27(29,30)31)28(32,33)41(34,35)36/h4-16,24H,17-18H2,1-3H3/p+1.

What are the key properties of [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium?

[3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 619.65 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 155623608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).