2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid

C11H11Cl4NO4S — CID 23645756

IUPAC2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4NO4S/c1-7(10(17)18)16(21(19,20)11(13,14)15)6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyDZQMDUVMVWFGRX-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.27
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid

2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid (PubChem CID 23645756) has the molecular formula C11H11Cl4NO4S and a molecular weight of 395.09 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid
PubChem CID23645756
Molecular FormulaC11H11Cl4NO4S
Molecular Weight395.09 g/mol
Exact Mass392.92
IUPAC Name2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl4NO4S/c1-7(10(17)18)16(21(19,20)11(13,14)15)6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyDZQMDUVMVWFGRX-UHFFFAOYSA-N
XLogP3.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carboxylic acid deriv. A21
CID 23645774
Carboxylic acid deriv. A2
CID 23645755
Carboxylic acid deriv. A4
CID 23645757
Carboxylic acid deriv. A5
CID 23645758
hydroxamate deriv. B3
CID 23645790
Carboxylic acid deriv. A9
CID 23645762
Carboxylic acid deriv. A23
CID 23645776
Carboxylic acid deriv. A13
CID 23645766
Carboxylic acid deriv. A1
CID 23645754
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
Carboxylic acid deriv. A7
CID 23645760
Carboxylic acid deriv. A8
CID 23645761

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid (CID 23645756) is 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid?
The InChIKey is DZQMDUVMVWFGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl4NO4S/c1-7(10(17)18)16(21(19,20)11(13,14)15)6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid?
2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid has a molecular weight of 395.09 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(trichloromethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 23645756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).