[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium

C93H114F4O18S4+2 — CID 155174065

About [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium

[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium (PubChem CID 155174065) has the molecular formula C93H114F4O18S4+2 and a molecular weight of 1724.18 g/mol. Its IUPAC name is [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium.

Molecular Properties

• Compound Name: [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium
• PubChem CID: 155174065
• Molecular Formula: C93H114F4O18S4+2
• Molecular Weight: 1724.18 g/mol
• Exact Mass: 1722.68
• IUPAC Name: [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium
• SMILES: CC(OCCC12CCC3CC(O)C(CC3C1)C2)(OCCC12CC3CC(C1)C(OC1C4CC5CC(O)(C4)CC1(CCOC(C)(OCCC14CC6CC(CC(O)(C6)C1)C4)c1ccc([S+](c4ccccc4)c4ccc(OC(O)C(F)(F)S(=O)(=O)O)cc4)cc1)C5)C(C3)C2)c1ccc([S+](c2ccccc2)c2ccc(OC(O)C(F)(F)S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C93H112F4O18S4/c1-84(109-35-31-86-30-29-63-44-79(98)65(53-86)43-64(63)52-86,69-13-21-75(22-14-69)116(73-9-5-3-6-10-73)77-25-17-71(18-26-77)113-82(99)92(94,95)118(103,104)105)110-36-32-87-45-59-40-66(54-87)80(67(41-59)55-87)115-81-68-42-62-48-89(81,58-91(102,51-62)56-68)34-38-112-85(2,111-37-33-88-46-60-39-61(47-88)50-90(101,49-60)57-88)70-15-23-76(24-16-70)117(74-11-7-4-8-12-74)78-27-19-72(20-28-78)114-83(100)93(96,97)119(106,107)108/h3-28,59-68,79-83,98-102H,29-58H2,1-2H3/p+2
• InChIKey: LZEBLRALTNCGPK-UHFFFAOYSA-P
• XLogP: 17.34
• TPSA: 274.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1724.18
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium?

The IUPAC name of [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium (CID 155174065) is [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium.

What is the SMILES notation for [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium?

The canonical SMILES for [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium is CC(OCCC12CCC3CC(O)C(CC3C1)C2)(OCCC12CC3CC(C1)C(OC1C4CC5CC(O)(C4)CC1(CCOC(C)(OCCC14CC6CC(CC(O)(C6)C1)C4)c1ccc([S+](c4ccccc4)c4ccc(OC(O)C(F)(F)S(=O)(=O)O)cc4)cc1)C5)C(C3)C2)c1ccc([S+](c2ccccc2)c2ccc(OC(O)C(F)(F)S(=O)(=O)O)cc2)cc1.

What is the InChIKey of [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium?

The InChIKey is LZEBLRALTNCGPK-UHFFFAOYSA-P. The full InChI is InChI=1S/C93H112F4O18S4/c1-84(109-35-31-86-30-29-63-44-79(98)65(53-86)43-64(63)52-86,69-13-21-75(22-14-69)116(73-9-5-3-6-10-73)77-25-17-71(18-26-77)113-82(99)92(94,95)118(103,104)105)110-36-32-87-45-59-40-66(54-87)80(67(41-59)55-87)115-81-68-42-62-48-89(81,58-91(102,51-62)56-68)34-38-112-85(2,111-37-33-88-46-60-39-61(47-88)50-90(101,49-60)57-88)70-15-23-76(24-16-70)117(74-11-7-4-8-12-74)78-27-19-72(20-28-78)114-83(100)93(96,97)119(106,107)108/h3-28,59-68,79-83,98-102H,29-58H2,1-2H3/p+2.

What are the key properties of [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium?

[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium has a molecular weight of 1724.18 g/mol, XLogP of 17.34, 34 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium is sourced from PubChem (CID 155174065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).