2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid

C43H42F4O8S — CID 176603773

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2C3CC4CC(C3)C(=O)C2C4)cc(C2C3CC4CC(C3)C(=O)C2C4)cc1C1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C43H42F4O8S/c44-34-36(46)42(56(52,53)54)37(47)35(45)41(34)55-43(51)33-25(31-19-2-16-5-23(11-19)39(49)28(31)8-16)13-21(30-18-1-15-4-22(10-18)38(48)27(30)7-15)14-26(33)32-20-3-17-6-24(12-20)40(50)29(32)9-17/h13-20,22-24,27-32H,1-12H2,(H,52,53,54)
InChIKeyYNMJNGXZUJNOJP-UHFFFAOYSA-N
MW794.86 g/mol
LogP7.86
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid (PubChem CID 176603773) has the molecular formula C43H42F4O8S and a molecular weight of 794.86 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid
PubChem CID176603773
Molecular FormulaC43H42F4O8S
Molecular Weight794.86 g/mol
Exact Mass794.25
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2C3CC4CC(C3)C(=O)C2C4)cc(C2C3CC4CC(C3)C(=O)C2C4)cc1C1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C43H42F4O8S/c44-34-36(46)42(56(52,53)54)37(47)35(45)41(34)55-43(51)33-25(31-19-2-16-5-23(11-19)39(49)28(31)8-16)13-21(30-18-1-15-4-22(10-18)38(48)27(30)7-15)14-26(33)32-20-3-17-6-24(12-20)40(50)29(32)9-17/h13-20,22-24,27-32H,1-12H2,(H,52,53,54)
InChIKeyYNMJNGXZUJNOJP-UHFFFAOYSA-N
XLogP7.86
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.86
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid (CID 176603773) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2C3CC4CC(C3)C(=O)C2C4)cc(C2C3CC4CC(C3)C(=O)C2C4)cc1C1C2CC3CC(C2)C(=O)C1C3.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid?
The InChIKey is YNMJNGXZUJNOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F4O8S/c44-34-36(46)42(56(52,53)54)37(47)35(45)41(34)55-43(51)33-25(31-19-2-16-5-23(11-19)39(49)28(31)8-16)13-21(30-18-1-15-4-22(10-18)38(48)27(30)7-15)14-26(33)32-20-3-17-6-24(12-20)40(50)29(32)9-17/h13-20,22-24,27-32H,1-12H2,(H,52,53,54).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonic acid has a molecular weight of 794.86 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)benzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176603773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).