2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate

C24H16F4I3O7S- — CID 153471657

IUPAC2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)C(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C24H17F4I3O7S/c25-15-17(27)21(39(34,35)36)18(28)16(26)20(15)37-23(33)14-9-1-8-2-10(14)7-24(5-8,6-9)38-22(32)12-3-11(29)4-13(30)19(12)31/h3-4,8-10,14H,1-2,5-7H2,(H,34,35,36)/p-1
InChIKeyIPCLGXATBVSICM-UHFFFAOYSA-M
MW905.16 g/mol
LogP5.92
Rot. Bonds5

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

2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate (PubChem CID 153471657) has the molecular formula C24H16F4I3O7S- and a molecular weight of 905.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
PubChem CID153471657
Molecular FormulaC24H16F4I3O7S-
Molecular Weight905.16 g/mol
Exact Mass904.77
IUPAC Name2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)C(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C24H17F4I3O7S/c25-15-17(27)21(39(34,35)36)18(28)16(26)20(15)37-23(33)14-9-1-8-2-10(14)7-24(5-8,6-9)38-22(32)12-3-11(29)4-13(30)19(12)31/h3-4,8-10,14H,1-2,5-7H2,(H,34,35,36)/p-1
InChIKeyIPCLGXATBVSICM-UHFFFAOYSA-M
XLogP5.92
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate
CID 153467991
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
CID 153471590
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate
CID 153471604
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate
CID 153471618
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
CID 153471652
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 153471671
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694
4-[2-(Adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471696
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 153471715
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate
CID 153471721

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate (CID 153471657) is 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate is O=C(OC12CC3CC(C1)C(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C(C3)C2)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
The InChIKey is IPCLGXATBVSICM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17F4I3O7S/c25-15-17(27)21(39(34,35)36)18(28)16(26)20(15)37-23(33)14-9-1-8-2-10(14)7-24(5-8,6-9)38-22(32)12-3-11(29)4-13(30)19(12)31/h3-4,8-10,14H,1-2,5-7H2,(H,34,35,36)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 905.16 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 153471657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).