2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate

C42H47F4O9S2- — CID 176604692

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3C4CC5CC(C4)C(O)C3C5)cc(C3C4CC5CC(C4)C(O)C3C5)cc2C2C3CC4CC(C3)C(O)C2C4)c(F)c1F
InChIInChI=1S/C42H48F4O9S2/c43-33-35(45)42(56(50,51)52)36(46)34(44)40(33)55-57(53,54)41-28(31-19-2-16-5-23(11-19)38(48)26(31)8-16)13-21(30-18-1-15-4-22(10-18)37(47)25(30)7-15)14-29(41)32-20-3-17-6-24(12-20)39(49)27(32)9-17/h13-20,22-27,30-32,37-39,47-49H,1-12H2,(H,50,51,52)/p-1
InChIKeyJUOAHMFXNWVYEW-UHFFFAOYSA-M
MW835.95 g/mol
LogP6.45
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176604692) has the molecular formula C42H47F4O9S2- and a molecular weight of 835.95 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176604692
Molecular FormulaC42H47F4O9S2-
Molecular Weight835.95 g/mol
Exact Mass835.26
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3C4CC5CC(C4)C(O)C3C5)cc(C3C4CC5CC(C4)C(O)C3C5)cc2C2C3CC4CC(C3)C(O)C2C4)c(F)c1F
InChIInChI=1S/C42H48F4O9S2/c43-33-35(45)42(56(50,51)52)36(46)34(44)40(33)55-57(53,54)41-28(31-19-2-16-5-23(11-19)38(48)26(31)8-16)13-21(30-18-1-15-4-22(10-18)37(47)25(30)7-15)14-29(41)32-20-3-17-6-24(12-20)39(49)27(32)9-17/h13-20,22-27,30-32,37-39,47-49H,1-12H2,(H,50,51,52)/p-1
InChIKeyJUOAHMFXNWVYEW-UHFFFAOYSA-M
XLogP6.45
TPSA161.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.95
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate (CID 176604692) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3C4CC5CC(C4)C(O)C3C5)cc(C3C4CC5CC(C4)C(O)C3C5)cc2C2C3CC4CC(C3)C(O)C2C4)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is JUOAHMFXNWVYEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48F4O9S2/c43-33-35(45)42(56(50,51)52)36(46)34(44)40(33)55-57(53,54)41-28(31-19-2-16-5-23(11-19)38(48)26(31)8-16)13-21(30-18-1-15-4-22(10-18)37(47)25(30)7-15)14-29(41)32-20-3-17-6-24(12-20)39(49)27(32)9-17/h13-20,22-27,30-32,37-39,47-49H,1-12H2,(H,50,51,52)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 835.95 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176604692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).