(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C15H12N4O8S — CID 89251732

IUPAC(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O8S/c20-15-16-7-8-17(15)10-1-4-12(5-2-10)28(25,26)27-14-6-3-11(18(21)22)9-13(14)19(23)24/h1-6,9H,7-8H2,(H,16,20)
InChIKeyZLXDSFUHADYVCY-UHFFFAOYSA-N
MW408.35 g/mol
LogP1.80
Rot. Bonds6

About (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 89251732) has the molecular formula C15H12N4O8S and a molecular weight of 408.35 g/mol. Its IUPAC name is (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID89251732
Molecular FormulaC15H12N4O8S
Molecular Weight408.35 g/mol
Exact Mass408.04
IUPAC Name(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O8S/c20-15-16-7-8-17(15)10-1-4-12(5-2-10)28(25,26)27-14-6-3-11(18(21)22)9-13(14)19(23)24/h1-6,9H,7-8H2,(H,16,20)
InChIKeyZLXDSFUHADYVCY-UHFFFAOYSA-N
XLogP1.80
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 89251732) is (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is ZLXDSFUHADYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O8S/c20-15-16-7-8-17(15)10-1-4-12(5-2-10)28(25,26)27-14-6-3-11(18(21)22)9-13(14)19(23)24/h1-6,9H,7-8H2,(H,16,20).
What are the key properties of (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 408.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 89251732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).