(3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C15H13IN2O4S — CID 53363676

IUPAC(3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1
InChIInChI=1S/C15H13IN2O4S/c16-11-2-1-3-13(10-11)22-23(20,21)14-6-4-12(5-7-14)18-9-8-17-15(18)19/h1-7,10H,8-9H2,(H,17,19)
InChIKeyFRNPGLVJURLOFF-UHFFFAOYSA-N
MW444.25 g/mol
LogP2.59
Rot. Bonds4

About (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363676) has the molecular formula C15H13IN2O4S and a molecular weight of 444.25 g/mol. Its IUPAC name is (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363676
Molecular FormulaC15H13IN2O4S
Molecular Weight444.25 g/mol
Exact Mass443.96
IUPAC Name(3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1
InChIInChI=1S/C15H13IN2O4S/c16-11-2-1-3-13(10-11)22-23(20,21)14-6-4-12(5-7-14)18-9-8-17-15(18)19/h1-7,10H,8-9H2,(H,17,19)
InChIKeyFRNPGLVJURLOFF-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53353818
(3-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361617
(3,5-Dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361618
(2-Methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363320
(3-Methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363321
(4-Methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363322
[4-(Dimethylamino)phenyl] 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363323
(2-Ethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363408
(2-Propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363409
(2-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363410
(2-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363412
(2-Fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363413

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363676) is (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1.
What is the InChIKey of (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is FRNPGLVJURLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O4S/c16-11-2-1-3-13(10-11)22-23(20,21)14-6-4-12(5-7-14)18-9-8-17-15(18)19/h1-7,10H,8-9H2,(H,17,19).
What are the key properties of (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 444.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).