2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C30H19F18O6S+ — CID 165169524

About 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 165169524) has the molecular formula C30H19F18O6S+ and a molecular weight of 849.51 g/mol. Its IUPAC name is 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 165169524
• Molecular Formula: C30H19F18O6S+
• Molecular Weight: 849.51 g/mol
• Exact Mass: 849.06
• IUPAC Name: 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: OC(COc1ccc(-[s+]2c3ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc3c3cc(OCC(O)(C(F)(F)F)C(F)(F)F)ccc32)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C30H19F18O6S/c31-25(32,33)22(49,26(34,35)36)11-52-14-1-5-17(6-2-14)55-20-7-3-15(53-12-23(50,27(37,38)39)28(40,41)42)9-18(20)19-10-16(4-8-21(19)55)54-13-24(51,29(43,44)45)30(46,47)48/h1-10,49-51H,11-13H2/q+1
• InChIKey: CDBOLKPTUFHICP-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.51
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 165169524) is 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(COc1ccc(-[s+]2c3ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc3c3cc(OCC(O)(C(F)(F)F)C(F)(F)F)ccc32)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is CDBOLKPTUFHICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F18O6S/c31-25(32,33)22(49,26(34,35)36)11-52-14-1-5-17(6-2-14)55-20-7-3-15(53-12-23(50,27(37,38)39)28(40,41)42)9-18(20)19-10-16(4-8-21(19)55)54-13-24(51,29(43,44)45)30(46,47)48/h1-10,49-51H,11-13H2/q+1.

What are the key properties of 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 849.51 g/mol, XLogP of 9.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 165169524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).