2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid

C24H17F4I3O7S — CID 149422444

IUPAC2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C24H17F4I3O7S/c25-14-16(27)20(39(34,35)36)17(28)15(26)19(14)37-22(33)23-4-9-1-10(5-23)7-24(6-9,8-23)38-21(32)12-2-11(29)3-13(30)18(12)31/h2-3,9-10H,1,4-8H2,(H,34,35,36)
InChIKeyYTLAIABOJYKRDR-UHFFFAOYSA-N
MW906.16 g/mol
LogP6.40
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid (PubChem CID 149422444) has the molecular formula C24H17F4I3O7S and a molecular weight of 906.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
PubChem CID149422444
Molecular FormulaC24H17F4I3O7S
Molecular Weight906.16 g/mol
Exact Mass905.78
IUPAC Name2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C24H17F4I3O7S/c25-14-16(27)20(39(34,35)36)17(28)15(26)19(14)37-22(33)23-4-9-1-10(5-23)7-24(6-9,8-23)38-21(32)12-2-11(29)3-13(30)18(12)31/h2-3,9-10H,1,4-8H2,(H,34,35,36)
InChIKeyYTLAIABOJYKRDR-UHFFFAOYSA-N
XLogP6.40
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.16
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid (CID 149422444) is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid is O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
The InChIKey is YTLAIABOJYKRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4I3O7S/c25-14-16(27)20(39(34,35)36)17(28)15(26)19(14)37-22(33)23-4-9-1-10(5-23)7-24(6-9,8-23)38-21(32)12-2-11(29)3-13(30)18(12)31/h2-3,9-10H,1,4-8H2,(H,34,35,36).
What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid has a molecular weight of 906.16 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 149422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).