(4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate

C14H8INO5S — CID 56587278

IUPAC(4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3ccc(I)cc3)ccc21
InChIInChI=1S/C14H8INO5S/c15-8-1-3-9(4-2-8)21-22(19,20)10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18)
InChIKeyBTPRJLSXSOMWSZ-UHFFFAOYSA-N
MW429.19 g/mol
LogP1.94
Rot. Bonds3

About (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate

(4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate (PubChem CID 56587278) has the molecular formula C14H8INO5S and a molecular weight of 429.19 g/mol. Its IUPAC name is (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate.

Molecular Properties

Compound Name(4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate
PubChem CID56587278
Molecular FormulaC14H8INO5S
Molecular Weight429.19 g/mol
Exact Mass428.92
IUPAC Name(4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3ccc(I)cc3)ccc21
InChIInChI=1S/C14H8INO5S/c15-8-1-3-9(4-2-8)21-22(19,20)10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18)
InChIKeyBTPRJLSXSOMWSZ-UHFFFAOYSA-N
XLogP1.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate
CID 100820407
[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate
CID 56587615
naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
CID 100820416
N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820442
[4-(4-iodophenyl)sulfonyloxyphenyl]-diphenylsulfanium chloride
CID 175907983
(4-iodophenyl) sulfate
CID 59815397
N-(1,3-dioxoisoindol-5-yl)-4-methoxybenzenesulfonamide
CID 1244571
N-[2-(methylamino)-5-(methylsulfamoyl)phenyl]-1,3-dioxoisoindole-5-sulfonamide
CID 56582379
bis(4-chlorophenyl) 9-(dimethylhydrazinylidene)fluorene-2,7-disulfonate
CID 71945455
1,3-dioxo-N-(2,4,6-trimethylphenyl)isoindole-5-sulfonamide
CID 98986189
N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide
CID 56561993
N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 56587385

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate?
The IUPAC name of (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate (CID 56587278) is (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate.
What is the SMILES notation for (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate?
The canonical SMILES for (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate is O=C1NC(=O)c2cc(S(=O)(=O)Oc3ccc(I)cc3)ccc21.
What is the InChIKey of (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate?
The InChIKey is BTPRJLSXSOMWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO5S/c15-8-1-3-9(4-2-8)21-22(19,20)10-5-6-11-12(7-10)14(18)16-13(11)17/h1-7H,(H,16,17,18).
What are the key properties of (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate?
(4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate has a molecular weight of 429.19 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 1,3-dioxoisoindole-5-sulfonate is sourced from PubChem (CID 56587278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).