(2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate

C16H13Cl3N2O4S — CID 53372622

IUPAC(2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)C1=O
InChIInChI=1S/C16H13Cl3N2O4S/c1-20-6-7-21(16(20)22)10-2-4-11(5-3-10)26(23,24)25-15-9-13(18)12(17)8-14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyJUBDQTWYEBUXAF-UHFFFAOYSA-N
MW435.72 g/mol
LogP4.29
Rot. Bonds4

About (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate

(2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53372622) has the molecular formula C16H13Cl3N2O4S and a molecular weight of 435.72 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53372622
Molecular FormulaC16H13Cl3N2O4S
Molecular Weight435.72 g/mol
Exact Mass433.97
IUPAC Name(2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)C1=O
InChIInChI=1S/C16H13Cl3N2O4S/c1-20-6-7-21(16(20)22)10-2-4-11(5-3-10)26(23,24)25-15-9-13(18)12(17)8-14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyJUBDQTWYEBUXAF-UHFFFAOYSA-N
XLogP4.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 54.29
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53372622) is (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate is CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)C1=O.
What is the InChIKey of (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is JUBDQTWYEBUXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4S/c1-20-6-7-21(16(20)22)10-2-4-11(5-3-10)26(23,24)25-15-9-13(18)12(17)8-14(15)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
(2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 435.72 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53372622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).