4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate

C40H42F10O7S2 — CID 140846973

About 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 140846973) has the molecular formula C40H42F10O7S2 and a molecular weight of 888.88 g/mol. Its IUPAC name is 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate
• PubChem CID: 140846973
• Molecular Formula: C40H42F10O7S2
• Molecular Weight: 888.88 g/mol
• Exact Mass: 888.22
• IUPAC Name: 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate
• SMILES: CC(C)C(OC1C2CC3CC(C2)CC1C3)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C40H42F10O7S2/c1-24(2)35(56-34-27-19-25-18-26(21-27)22-28(34)20-25)57-36(38(43,44)45,39(46,47)48)23-55-30-10-14-33(15-11-30)58(31-6-4-3-5-7-31)32-12-8-29(9-13-32)54-17-16-37(41,42)40(49,50)59(51,52)53/h3-15,24-28,34-35H,16-23H2,1-2H3
• InChIKey: GBLAKCPYXMICGW-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.88
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate?

The IUPAC name of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 140846973) is 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate.

What is the SMILES notation for 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate?

The canonical SMILES for 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate is CC(C)C(OC1C2CC3CC(C2)CC1C3)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate?

The InChIKey is GBLAKCPYXMICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F10O7S2/c1-24(2)35(56-34-27-19-25-18-26(21-27)22-28(34)20-25)57-36(38(43,44)45,39(46,47)48)23-55-30-10-14-33(15-11-30)58(31-6-4-3-5-7-31)32-12-8-29(9-13-32)54-17-16-37(41,42)40(49,50)59(51,52)53/h3-15,24-28,34-35H,16-23H2,1-2H3.

What are the key properties of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate?

4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 888.88 g/mol, XLogP of 10.41, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 140846973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).