(3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C16H16N2O4S — CID 53363321

IUPAC(3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C16H16N2O4S/c1-12-3-2-4-14(11-12)22-23(20,21)15-7-5-13(6-8-15)18-10-9-17-16(18)19/h2-8,11H,9-10H2,1H3,(H,17,19)
InChIKeyHDPWBPKWEVAHAA-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.29
Rot. Bonds4

About (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363321) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363321
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C16H16N2O4S/c1-12-3-2-4-14(11-12)22-23(20,21)15-7-5-13(6-8-15)18-10-9-17-16(18)19/h2-8,11H,9-10H2,1H3,(H,17,19)
InChIKeyHDPWBPKWEVAHAA-UHFFFAOYSA-N
XLogP2.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.29
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
(2-Methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363320
(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-Fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363413
(2-Iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363492
(2,3-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363494
(2,4-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363495
(2,5-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363496
(2,4,5-Trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363497

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363321) is (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is Cc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1.
What is the InChIKey of (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is HDPWBPKWEVAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-3-2-4-14(11-12)22-23(20,21)15-7-5-13(6-8-15)18-10-9-17-16(18)19/h2-8,11H,9-10H2,1H3,(H,17,19).
What are the key properties of (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 332.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).