1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid

C122H144F6O26S2 — CID 87413281

About 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 87413281) has the molecular formula C122H144F6O26S2 and a molecular weight of 2204.59 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
• PubChem CID: 87413281
• Molecular Formula: C122H144F6O26S2
• Molecular Weight: 2204.59 g/mol
• Exact Mass: 2202.93
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
• SMILES: CC1(OC(=O)COc2ccc(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc4)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c3CCc3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3O)c(O)c2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C122H144F6O26S2/c1-115(83-37-68-32-69(39-83)40-84(115)38-68)149-110(134)62-144-94-21-9-78(105(129)57-94)14-27-100-99(26-8-67-6-19-93(20-7-67)154-156(142,143)122(127,128)120(123,124)121(125,126)155(139,140)141)101(28-15-79-10-22-95(58-106(79)130)145-63-111(135)150-116(2)85-41-70-33-71(43-85)44-86(116)42-70)103(30-17-81-12-24-97(60-108(81)132)147-65-113(137)152-118(4)89-49-74-35-75(51-89)52-90(118)50-74)104(31-18-82-13-25-98(61-109(82)133)148-66-114(138)153-119(5)91-53-76-36-77(55-91)56-92(119)54-76)102(100)29-16-80-11-23-96(59-107(80)131)146-64-112(136)151-117(3)87-45-72-34-73(47-87)48-88(117)46-72/h6-7,9-13,19-25,57-61,68-77,83-92,129-133H,8,14-18,26-56,62-66H2,1-5H3,(H,139,140,141)
• InChIKey: GKKCGXLTJJWNHO-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 376.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2204.59
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid (CID 87413281) is 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid is CC1(OC(=O)COc2ccc(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc4)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c3CCc3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3O)c(O)c2)C2CC3CC(C2)CC1C3.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?

The InChIKey is GKKCGXLTJJWNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H144F6O26S2/c1-115(83-37-68-32-69(39-83)40-84(115)38-68)149-110(134)62-144-94-21-9-78(105(129)57-94)14-27-100-99(26-8-67-6-19-93(20-7-67)154-156(142,143)122(127,128)120(123,124)121(125,126)155(139,140)141)101(28-15-79-10-22-95(58-106(79)130)145-63-111(135)150-116(2)85-41-70-33-71(43-85)44-86(116)42-70)103(30-17-81-12-24-97(60-108(81)132)147-65-113(137)152-118(4)89-49-74-35-75(51-89)52-90(118)50-74)104(31-18-82-13-25-98(61-109(82)133)148-66-114(138)153-119(5)91-53-76-36-77(55-91)56-92(119)54-76)102(100)29-16-80-11-23-96(59-107(80)131)146-64-112(136)151-117(3)87-45-72-34-73(47-87)48-88(117)46-72/h6-7,9-13,19-25,57-61,68-77,83-92,129-133H,8,14-18,26-56,62-66H2,1-5H3,(H,139,140,141).

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?

1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 2204.59 g/mol, XLogP of 22.03, 44 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 87413281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).