ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate

C12H16BrNO4S — CID 70539801

IUPACethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)N(C)C)ccc1CBr
InChIInChI=1S/C12H16BrNO4S/c1-4-18-12(15)11-7-10(6-5-9(11)8-13)19(16,17)14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyWLQFAJPWEWOSTJ-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate

ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate (PubChem CID 70539801) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate
PubChem CID70539801
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Nameethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)N(C)C)ccc1CBr
InChIInChI=1S/C12H16BrNO4S/c1-4-18-12(15)11-7-10(6-5-9(11)8-13)19(16,17)14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyWLQFAJPWEWOSTJ-UHFFFAOYSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate (CID 70539801) is ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate is CCOC(=O)c1cc(S(=O)(=O)N(C)C)ccc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate?
The InChIKey is WLQFAJPWEWOSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-4-18-12(15)11-7-10(6-5-9(11)8-13)19(16,17)14(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate?
ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate has a molecular weight of 350.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 70539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).