2,2,2-trichloroethylsulfonylurea

C3H5Cl3N2O3S — CID 154279468

IUPAC2,2,2-trichloroethylsulfonylurea
SMILESNC(=O)NS(=O)(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3N2O3S/c4-3(5,6)1-12(10,11)8-2(7)9/h1H2,(H3,7,8,9)
InChIKeyYNFPEXZXJDPQOW-UHFFFAOYSA-N
MW255.51 g/mol
LogP0.35
Rot. Bonds2

About 2,2,2-trichloroethylsulfonylurea

2,2,2-trichloroethylsulfonylurea (PubChem CID 154279468) has the molecular formula C3H5Cl3N2O3S and a molecular weight of 255.51 g/mol. Its IUPAC name is 2,2,2-trichloroethylsulfonylurea.

Molecular Properties

Compound Name2,2,2-trichloroethylsulfonylurea
PubChem CID154279468
Molecular FormulaC3H5Cl3N2O3S
Molecular Weight255.51 g/mol
Exact Mass253.91
IUPAC Name2,2,2-trichloroethylsulfonylurea
SMILESNC(=O)NS(=O)(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3N2O3S/c4-3(5,6)1-12(10,11)8-2(7)9/h1H2,(H3,7,8,9)
InChIKeyYNFPEXZXJDPQOW-UHFFFAOYSA-N
XLogP0.35
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.51
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethylurea
CID 21321524
sulfamoylsulfonylurea
CID 54118048
(aminodiazenyl)sulfonylurea
CID 123809152
2,2,2-trichloroacetamide
CID 71309866
hydroxyurea;sulfuric acid
CID 170163620
(sulfonylamino)sulfonylurea
CID 150349786
prop-2-ynyl N-chlorosulfonylcarbamate
CID 55280788
[bis(chloromethyl)amino]urea
CID 21153845
3,3,3-trichloropropanehydrazide
CID 134894748
2-(2-chloroethylsulfonylamino)ethylurea
CID 107652346
2-(butan-2-ylsulfonylamino)prop-2-enamide
CID 174361972
N-(2,2-dimethylpropylsulfonyl)-2-methylbut-2-enamide
CID 154807595

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethylsulfonylurea?
The IUPAC name of 2,2,2-trichloroethylsulfonylurea (CID 154279468) is 2,2,2-trichloroethylsulfonylurea.
What is the SMILES notation for 2,2,2-trichloroethylsulfonylurea?
The canonical SMILES for 2,2,2-trichloroethylsulfonylurea is NC(=O)NS(=O)(=O)CC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethylsulfonylurea?
The InChIKey is YNFPEXZXJDPQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3N2O3S/c4-3(5,6)1-12(10,11)8-2(7)9/h1H2,(H3,7,8,9).
What are the key properties of 2,2,2-trichloroethylsulfonylurea?
2,2,2-trichloroethylsulfonylurea has a molecular weight of 255.51 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethylsulfonylurea is sourced from PubChem (CID 154279468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).