1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate

C10H7BrI3O5S- — CID 153471774

IUPAC1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
SMILESO=C(OCC(CBr)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C10H8BrI3O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1
InChIKeyJVFSUXFSUNSTEM-UHFFFAOYSA-M
MW699.84 g/mol
LogP2.97
Rot. Bonds5

About 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate

1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate (PubChem CID 153471774) has the molecular formula C10H7BrI3O5S- and a molecular weight of 699.84 g/mol. Its IUPAC name is 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate.

Molecular Properties

Compound Name1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
PubChem CID153471774
Molecular FormulaC10H7BrI3O5S-
Molecular Weight699.84 g/mol
Exact Mass698.63
IUPAC Name1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
SMILESO=C(OCC(CBr)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C10H8BrI3O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1
InChIKeyJVFSUXFSUNSTEM-UHFFFAOYSA-M
XLogP2.97
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.84
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
The IUPAC name of 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate (CID 153471774) is 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate.
What is the SMILES notation for 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
The canonical SMILES for 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate is O=C(OCC(CBr)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
The InChIKey is JVFSUXFSUNSTEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8BrI3O5S/c11-3-6(20(16,17)18)4-19-10(15)7-1-5(12)2-8(13)9(7)14/h1-2,6H,3-4H2,(H,16,17,18)/p-1.
What are the key properties of 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate?
1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate has a molecular weight of 699.84 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate is sourced from PubChem (CID 153471774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).