3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate

C17H16I3O5S- — CID 153471770

IUPAC3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate
SMILESO=C(OC12CC3CC(C1)CC(S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H17I3O5S/c18-11-2-12(14(20)13(19)3-11)15(21)25-16-4-9-1-10(5-16)7-17(6-9,8-16)26(22,23)24/h2-3,9-10H,1,4-8H2,(H,22,23,24)/p-1
InChIKeyHJZWJAMCNCCEGB-UHFFFAOYSA-M
MW713.09 g/mol
LogP4.29
Rot. Bonds3

About 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate

3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate (PubChem CID 153471770) has the molecular formula C17H16I3O5S- and a molecular weight of 713.09 g/mol. Its IUPAC name is 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate.

Molecular Properties

Compound Name3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate
PubChem CID153471770
Molecular FormulaC17H16I3O5S-
Molecular Weight713.09 g/mol
Exact Mass712.79
IUPAC Name3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate
SMILESO=C(OC12CC3CC(C1)CC(S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H17I3O5S/c18-11-2-12(14(20)13(19)3-11)15(21)25-16-4-9-1-10(5-16)7-17(6-9,8-16)26(22,23)24/h2-3,9-10H,1,4-8H2,(H,22,23,24)/p-1
InChIKeyHJZWJAMCNCCEGB-UHFFFAOYSA-M
XLogP4.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.09
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate?
The IUPAC name of 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate (CID 153471770) is 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate.
What is the SMILES notation for 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate?
The canonical SMILES for 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate is O=C(OC12CC3CC(C1)CC(S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.
What is the InChIKey of 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate?
The InChIKey is HJZWJAMCNCCEGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17I3O5S/c18-11-2-12(14(20)13(19)3-11)15(21)25-16-4-9-1-10(5-16)7-17(6-9,8-16)26(22,23)24/h2-3,9-10H,1,4-8H2,(H,22,23,24)/p-1.
What are the key properties of 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate?
3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate has a molecular weight of 713.09 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate is sourced from PubChem (CID 153471770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).