(4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C15H13FN2O4S — CID 53363935

IUPAC(4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FN2O4S/c16-11-1-5-13(6-2-11)22-23(20,21)14-7-3-12(4-8-14)18-10-9-17-15(18)19/h1-8H,9-10H2,(H,17,19)
InChIKeyXRNABARUVISUPW-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.12
Rot. Bonds4

About (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363935) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363935
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name(4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FN2O4S/c16-11-1-5-13(6-2-11)22-23(20,21)14-7-3-12(4-8-14)18-10-9-17-15(18)19/h1-8H,9-10H2,(H,17,19)
InChIKeyXRNABARUVISUPW-UHFFFAOYSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363935) is (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is XRNABARUVISUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c16-11-1-5-13(6-2-11)22-23(20,21)14-7-3-12(4-8-14)18-10-9-17-15(18)19/h1-8H,9-10H2,(H,17,19).
What are the key properties of (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 336.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).