(2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C15H12F2N2O4S — CID 53363576

IUPAC(2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2c(F)cccc2F)cc1
InChIInChI=1S/C15H12F2N2O4S/c16-12-2-1-3-13(17)14(12)23-24(21,22)11-6-4-10(5-7-11)19-9-8-18-15(19)20/h1-7H,8-9H2,(H,18,20)
InChIKeyPCSOOHZNFLHWNJ-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.26
Rot. Bonds4

About (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363576) has the molecular formula C15H12F2N2O4S and a molecular weight of 354.33 g/mol. Its IUPAC name is (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363576
Molecular FormulaC15H12F2N2O4S
Molecular Weight354.33 g/mol
Exact Mass354.05
IUPAC Name(2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2c(F)cccc2F)cc1
InChIInChI=1S/C15H12F2N2O4S/c16-12-2-1-3-13(17)14(12)23-24(21,22)11-6-4-10(5-7-11)19-9-8-18-15(19)20/h1-7H,8-9H2,(H,18,20)
InChIKeyPCSOOHZNFLHWNJ-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.26
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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Related Compounds

(4-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53353818
(3-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361617
(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
(2-Iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363492

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363576) is (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is O=C1NCCN1c1ccc(S(=O)(=O)Oc2c(F)cccc2F)cc1.
What is the InChIKey of (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is PCSOOHZNFLHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4S/c16-12-2-1-3-13(17)14(12)23-24(21,22)11-6-4-10(5-7-11)19-9-8-18-15(19)20/h1-7H,8-9H2,(H,18,20).
What are the key properties of (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 354.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).