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

C42H41F4O9S2- — CID 176603326

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=C1C2CC3CC(C2)C(c2cc(C4C5CC6CC(C5)C(=O)C4C6)c(S(=O)(=O)Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c(C4C5CC6CC(C5)C(=O)C4C6)c2)C1C3
InChIInChI=1S/C42H42F4O9S2/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/h13-20,22-27,30-32H,1-12H2,(H,50,51,52)/p-1
InChIKeyBHQIBRKYKNLFNI-UHFFFAOYSA-M
MW829.91 g/mol
LogP7.07
Rot. Bonds7

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176603326) has the molecular formula C42H41F4O9S2- and a molecular weight of 829.91 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176603326
Molecular FormulaC42H41F4O9S2-
Molecular Weight829.91 g/mol
Exact Mass829.21
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=C1C2CC3CC(C2)C(c2cc(C4C5CC6CC(C5)C(=O)C4C6)c(S(=O)(=O)Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c(C4C5CC6CC(C5)C(=O)C4C6)c2)C1C3
InChIInChI=1S/C42H42F4O9S2/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/h13-20,22-27,30-32H,1-12H2,(H,50,51,52)/p-1
InChIKeyBHQIBRKYKNLFNI-UHFFFAOYSA-M
XLogP7.07
TPSA151.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.91
LogP ≤ 57.07
H-Bond Donors ≤ 50
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-oxo-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-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate (CID 176603326) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate is O=C1C2CC3CC(C2)C(c2cc(C4C5CC6CC(C5)C(=O)C4C6)c(S(=O)(=O)Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c(C4C5CC6CC(C5)C(=O)C4C6)c2)C1C3.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is BHQIBRKYKNLFNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H42F4O9S2/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/h13-20,22-27,30-32H,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-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 829.91 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 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-oxo-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).