2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid

C42H42F4O9S2 — CID 176604252

IUPAC2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=C1C2CC3CC1CC(c1cc(C45CC6CC(CC(C6)C4=O)C5)cc(C45CC6CC(C4)C(=O)C(C6)C5)c1S(=O)(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)(C3)C2
InChIInChI=1S/C42H42F4O9S2/c43-30-32(45)38(56(50,51)52)33(46)31(44)36(30)55-57(53,54)37-28(40-10-20-4-23(14-40)34(47)24(5-20)15-40)8-27(42-12-18-1-19(13-42)3-22(2-18)39(42)49)9-29(37)41-11-21-6-25(16-41)35(48)26(7-21)17-41/h8-9,18-26H,1-7,10-17H2,(H,50,51,52)
InChIKeyNSNAEVFQGLRJDE-UHFFFAOYSA-N
MW830.91 g/mol
LogP7.20
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 176604252) has the molecular formula C42H42F4O9S2 and a molecular weight of 830.91 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID176604252
Molecular FormulaC42H42F4O9S2
Molecular Weight830.91 g/mol
Exact Mass830.22
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=C1C2CC3CC1CC(c1cc(C45CC6CC(CC(C6)C4=O)C5)cc(C45CC6CC(C4)C(=O)C(C6)C5)c1S(=O)(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)(C3)C2
InChIInChI=1S/C42H42F4O9S2/c43-30-32(45)38(56(50,51)52)33(46)31(44)36(30)55-57(53,54)37-28(40-10-20-4-23(14-40)34(47)24(5-20)15-40)8-27(42-12-18-1-19(13-42)3-22(2-18)39(42)49)9-29(37)41-11-21-6-25(16-41)35(48)26(7-21)17-41/h8-9,18-26H,1-7,10-17H2,(H,50,51,52)
InChIKeyNSNAEVFQGLRJDE-UHFFFAOYSA-N
XLogP7.20
TPSA148.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.91
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid (CID 176604252) is 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid is O=C1C2CC3CC1CC(c1cc(C45CC6CC(CC(C6)C4=O)C5)cc(C45CC6CC(C4)C(=O)C(C6)C5)c1S(=O)(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)(C3)C2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is NSNAEVFQGLRJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4O9S2/c43-30-32(45)38(56(50,51)52)33(46)31(44)36(30)55-57(53,54)37-28(40-10-20-4-23(14-40)34(47)24(5-20)15-40)8-27(42-12-18-1-19(13-42)3-22(2-18)39(42)49)9-29(37)41-11-21-6-25(16-41)35(48)26(7-21)17-41/h8-9,18-26H,1-7,10-17H2,(H,50,51,52).
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 830.91 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176604252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).