1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid

C27H20F11O8S2+ — CID 140846962

About 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid (PubChem CID 140846962) has the molecular formula C27H20F11O8S2+ and a molecular weight of 745.56 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid
• PubChem CID: 140846962
• Molecular Formula: C27H20F11O8S2+
• Molecular Weight: 745.56 g/mol
• Exact Mass: 745.04
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid
• SMILES: COCOC(COc1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27H19F11O8S2/c1-42-14-44-23(26(33,34)35,27(36,37)38)13-43-16-8-11-21-19(12-16)46-18-4-2-3-5-20(18)47(21)17-9-6-15(7-10-17)45-22(24(28,29)30)25(31,32)48(39,40)41/h2-12,22H,13-14H2,1H3/p+1
• InChIKey: QLVUUKHARPRSSU-UHFFFAOYSA-O
• XLogP: 7.54
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.56
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid (CID 140846962) is 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid is COCOC(COc1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid?

The InChIKey is QLVUUKHARPRSSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H19F11O8S2/c1-42-14-44-23(26(33,34)35,27(36,37)38)13-43-16-8-11-21-19(12-16)46-18-4-2-3-5-20(18)47(21)17-9-6-15(7-10-17)45-22(24(28,29)30)25(31,32)48(39,40)41/h2-12,22H,13-14H2,1H3/p+1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid has a molecular weight of 745.56 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 140846962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).