2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate

C24H16F5I2O7S- — CID 177131962

IUPAC2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)(C3)C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H17F5I2O7S/c25-15-14(16(26)18(28)19(29)17(15)27)21(32)38-24-6-9-1-10(7-24)5-23(4-9,8-24)22(33)37-11-2-12(30)20(13(31)3-11)39(34,35)36/h2-3,9-10H,1,4-8H2,(H,34,35,36)/p-1
InChIKeyVGWOQCUFVINPAG-UHFFFAOYSA-M
MW797.25 g/mol
LogP5.60
Rot. Bonds5

About 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate

2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (PubChem CID 177131962) has the molecular formula C24H16F5I2O7S- and a molecular weight of 797.25 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
PubChem CID177131962
Molecular FormulaC24H16F5I2O7S-
Molecular Weight797.25 g/mol
Exact Mass796.86
IUPAC Name2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)(C3)C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H17F5I2O7S/c25-15-14(16(26)18(28)19(29)17(15)27)21(32)38-24-6-9-1-10(7-24)5-23(4-9,8-24)22(33)37-11-2-12(30)20(13(31)3-11)39(34,35)36/h2-3,9-10H,1,4-8H2,(H,34,35,36)/p-1
InChIKeyVGWOQCUFVINPAG-UHFFFAOYSA-M
XLogP5.60
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.25
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate (CID 177131962) is 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is O=C(OC12CC3CC(C1)CC(C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)(C3)C2)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
The InChIKey is VGWOQCUFVINPAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17F5I2O7S/c25-15-14(16(26)18(28)19(29)17(15)27)21(32)38-24-6-9-1-10(7-24)5-23(4-9,8-24)22(33)37-11-2-12(30)20(13(31)3-11)39(34,35)36/h2-3,9-10H,1,4-8H2,(H,34,35,36)/p-1.
What are the key properties of 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate?
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate has a molecular weight of 797.25 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177131962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).