(2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C15H11Cl3N2O4S — CID 53363498

IUPAC(2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H11Cl3N2O4S/c16-11-7-13(18)14(8-12(11)17)24-25(22,23)10-3-1-9(2-4-10)20-6-5-19-15(20)21/h1-4,7-8H,5-6H2,(H,19,21)
InChIKeyBUPJVJUSLXDZRO-UHFFFAOYSA-N
MW421.69 g/mol
LogP3.94
Rot. Bonds4

About (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363498) has the molecular formula C15H11Cl3N2O4S and a molecular weight of 421.69 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363498
Molecular FormulaC15H11Cl3N2O4S
Molecular Weight421.69 g/mol
Exact Mass419.95
IUPAC Name(2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H11Cl3N2O4S/c16-11-7-13(18)14(8-12(11)17)24-25(22,23)10-3-1-9(2-4-10)20-6-5-19-15(20)21/h1-4,7-8H,5-6H2,(H,19,21)
InChIKeyBUPJVJUSLXDZRO-UHFFFAOYSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361617
(2-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363412
(2,4,6-Trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363574
(3,5-Dichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363770
(4-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363860
(3-Chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 53372220
(2,4,5-Trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53372622
(3-Chlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532353
(3,5-Dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532460
(3,5-Dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
CID 71532520
(2,4,5-Trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
CID 122195071
(3,5-Dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
CID 122195087

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363498) is (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is O=C1NCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is BUPJVJUSLXDZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O4S/c16-11-7-13(18)14(8-12(11)17)24-25(22,23)10-3-1-9(2-4-10)20-6-5-19-15(20)21/h1-4,7-8H,5-6H2,(H,19,21).
What are the key properties of (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 421.69 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).